PubChemLite - Ggti-297 (C26H31N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C26H31N3O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15,27H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1

InChIKey

PKMVDYSKPDHRLR-KOSHJBKYSA-N

Compound name

(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid

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]+	466.21590	211.7
[M+Na]+	488.19784	212.1
[M-H]-	464.20134	215.5
[M+NH4]+	483.24244	218.7
[M+K]+	504.17178	207.4
[M+H-H2O]+	448.20588	202.5
[M+HCOO]-	510.20682	223.0
[M+CH3COO]-	524.22247	243.4
[M+Na-2H]-	486.18329	208.4
[M]+	465.20807	212.0
[M]-	465.20917	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.21590

211.7

[M+Na]+

488.19784

212.1

[M-H]-

464.20134

215.5

[M+NH4]+

483.24244

218.7

[M+K]+

504.17178

207.4

[M+H-H2O]+

448.20588

202.5

[M+HCOO]-

510.20682

223.0

[M+CH3COO]-

524.22247

243.4

[M+Na-2H]-

486.18329

208.4

[M]+

465.20807

212.0

[M]-

465.20917

212.0

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

Ggti-297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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