PubChemLite - Boc-ch2ph-leu-nh2 (C30H43N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)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/C30H43N3O5/c1-20(2)16-25(27(31)35)32-28(36)23(17-21-12-8-6-9-13-21)19-26(34)24(18-22-14-10-7-11-15-22)33-29(37)38-30(3,4)5/h6-15,20,23-26,34H,16-19H2,1-5H3,(H2,31,35)(H,32,36)(H,33,37)/t23-,24+,25+,26+/m1/s1

InChIKey

FACAUYLYCYUNSS-RSYZFUPGSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-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]+	526.32753	232.0
[M+Na]+	548.30947	227.0
[M-H]-	524.31297	234.0
[M+NH4]+	543.35407	234.3
[M+K]+	564.28341	226.7
[M+H-H2O]+	508.31751	222.4
[M+HCOO]-	570.31845	244.0
[M+CH3COO]-	584.33410	254.6
[M+Na-2H]-	546.29492	224.3
[M]+	525.31970	230.9
[M]-	525.32080	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.32753

232.0

[M+Na]+

548.30947

227.0

[M-H]-

524.31297

234.0

[M+NH4]+

543.35407

234.3

[M+K]+

564.28341

226.7

[M+H-H2O]+

508.31751

222.4

[M+HCOO]-

570.31845

244.0

[M+CH3COO]-

584.33410

254.6

[M+Na-2H]-

546.29492

224.3

[M]+

525.31970

230.9

[M]-

525.32080

230.9

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

Boc-ch2ph-leu-nh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe