PubChemLite - Ggti-286 (C23H31N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/t17-,21+/m1/s1

InChIKey

IENQPUVVSDIXCT-UTKZUKDTSA-N

Compound name

methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoate

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]+	430.21590	206.5
[M+Na]+	452.19784	206.8
[M-H]-	428.20134	211.0
[M+NH4]+	447.24244	214.7
[M+K]+	468.17178	203.2
[M+H-H2O]+	412.20588	196.8
[M+HCOO]-	474.20682	220.6
[M+CH3COO]-	488.22247	237.0
[M+Na-2H]-	450.18329	201.4
[M]+	429.20807	208.0
[M]-	429.20917	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.21590

206.5

[M+Na]+

452.19784

206.8

[M-H]-

428.20134

211.0

[M+NH4]+

447.24244

214.7

[M+K]+

468.17178

203.2

[M+H-H2O]+

412.20588

196.8

[M+HCOO]-

474.20682

220.6

[M+CH3COO]-

488.22247

237.0

[M+Na-2H]-

450.18329

201.4

[M]+

429.20807

208.0

[M]-

429.20917

208.0

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

Ggti-286

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe