PubChemLite - (2s)-n-[(1s,2r,3r,4s)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-4-[[(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-pentyl]-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanamide (C66H82N4O14S2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H]([C@@H]([C@H](CC3=CC4=C(C=C3)OCO4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](CC7=CC=CC8=CC=CC=C87)CS(=O)(=O)C(C)(C)C

InChI

InChI=1S/C66H82N4O14S2/c1-39(2)57(69-61(73)47(35-85(77,78)65(5,6)7)33-45-21-15-19-43-17-11-13-23-49(43)45)63(75)67-51(29-41-25-27-53-55(31-41)83-37-81-53)59(71)60(72)52(30-42-26-28-54-56(32-42)84-38-82-54)68-64(76)58(40(3)4)70-62(74)48(36-86(79,80)66(8,9)10)34-46-22-16-20-44-18-12-14-24-50(44)46/h11-28,31-32,39-40,47-48,51-52,57-60,71-72H,29-30,33-38H2,1-10H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t47-,48-,51+,52+,57+,58+,59-,60-/m1/s1

InChIKey

XVBLXCNKTDNJBT-ASJNKTCHSA-N

Compound name

(2S)-N-[(2S,3R,4R,5S)-1,6-bis(1,3-benzodioxol-5-yl)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxyhexan-2-yl]-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1219.5342	322.4
[M+Na]+	1241.5161	329.6
[M-H]-	1217.5196	336.4
[M+NH4]+	1236.5607	331.0
[M+K]+	1257.4901	326.0
[M+H-H2O]+	1201.5242	308.1
[M+HCOO]-	1263.5251	330.2
[M+CH3COO]-	1277.5408	331.4
[M+Na-2H]-	1239.5016	354.3
[M]+	1218.5264	380.6
[M]-	1218.5274	380.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1219.5342

322.4

[M+Na]+

1241.5161

329.6

[M-H]-

1217.5196

336.4

[M+NH4]+

1236.5607

331.0

[M+K]+

1257.4901

326.0

[M+H-H2O]+

1201.5242

308.1

[M+HCOO]-

1263.5251

330.2

[M+CH3COO]-

1277.5408

331.4

[M+Na-2H]-

1239.5016

354.3

[M]+

1218.5264

380.6

[M]-

1218.5274

380.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2s)-n-[(1s,2r,3r,4s)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-4-[[(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-pentyl]-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe