PubChemLite - Reversin 121 (C34H47N3O9)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C

InChI

InChI=1S/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/t26-,27-/m0/s1

InChIKey

SVNKEDMVAQBLLN-SVBPBHIXSA-N

Compound name

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

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]+	642.33852	225.7
[M+Na]+	664.32046	241.2
[M-H]-	640.32396	238.1
[M+NH4]+	659.36506	241.2
[M+K]+	680.29440	233.8
[M+H-H2O]+	624.32850	242.1
[M+HCOO]-	686.32944	231.0
[M+CH3COO]-	700.34509	271.4
[M+Na-2H]-	662.30591	249.2
[M]+	641.33069	224.4
[M]-	641.33179	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.33852

225.7

[M+Na]+

664.32046

241.2

[M-H]-

640.32396

238.1

[M+NH4]+

659.36506

241.2

[M+K]+

680.29440

233.8

[M+H-H2O]+

624.32850

242.1

[M+HCOO]-

686.32944

231.0

[M+CH3COO]-

700.34509

271.4

[M+Na-2H]-

662.30591

249.2

[M]+

641.33069

224.4

[M]-

641.33179

224.4

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

Reversin 121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe