PubChemLite - N-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-(phenylmethyl)hexanoyl]valine amide (C29H41N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C29H41N3O5/c1-19(2)25(26(30)34)32-27(35)22(16-20-12-8-6-9-13-20)18-24(33)23(17-21-14-10-7-11-15-21)31-28(36)37-29(3,4)5/h6-15,19,22-25,33H,16-18H2,1-5H3,(H2,30,34)(H,31,36)(H,32,35)/t22-,23+,24+,25+/m1/s1

InChIKey

HVYMUGCBVZIYRG-ROHNOIKCSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

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]+	512.31191	227.7
[M+Na]+	534.29385	223.2
[M-H]-	510.29735	229.9
[M+NH4]+	529.33845	230.6
[M+K]+	550.26779	223.0
[M+H-H2O]+	494.30189	218.2
[M+HCOO]-	556.30283	240.1
[M+CH3COO]-	570.31848	251.8
[M+Na-2H]-	532.27930	220.4
[M]+	511.30408	226.3
[M]-	511.30518	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.31191

227.7

[M+Na]+

534.29385

223.2

[M-H]-

510.29735

229.9

[M+NH4]+

529.33845

230.6

[M+K]+

550.26779

223.0

[M+H-H2O]+

494.30189

218.2

[M+HCOO]-

556.30283

240.1

[M+CH3COO]-

570.31848

251.8

[M+Na-2H]-

532.27930

220.4

[M]+

511.30408

226.3

[M]-

511.30518

226.3

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

N-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-(phenylmethyl)hexanoyl]valine amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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