PubChemLite - Chembl50696 (C26H34N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O

InChI

InChI=1S/C26H34N4O4S/c1-16-18(11-8-12-19(16)27)23(32)28-20(13-17-9-6-5-7-10-17)22(31)25(34)30-15-35-14-21(30)24(33)29-26(2,3)4/h5-12,20-22,31H,13-15,27H2,1-4H3,(H,28,32)(H,29,33)/t20-,21-,22-/m0/s1

InChIKey

MRPIZEMTZWVAIQ-FKBYEOEOSA-N

Compound name

(4R)-3-[(2S,3S)-3-[(3-amino-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide

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]+	499.23735	219.4
[M+Na]+	521.21929	218.5
[M-H]-	497.22279	224.8
[M+NH4]+	516.26389	224.6
[M+K]+	537.19323	215.2
[M+H-H2O]+	481.22733	210.8
[M+HCOO]-	543.22827	228.4
[M+CH3COO]-	557.24392	244.9
[M+Na-2H]-	519.20474	213.4
[M]+	498.22952	217.2
[M]-	498.23062	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23735

219.4

[M+Na]+

521.21929

218.5

[M-H]-

497.22279

224.8

[M+NH4]+

516.26389

224.6

[M+K]+

537.19323

215.2

[M+H-H2O]+

481.22733

210.8

[M+HCOO]-

543.22827

228.4

[M+CH3COO]-

557.24392

244.9

[M+Na-2H]-

519.20474

213.4

[M]+

498.22952

217.2

[M]-

498.23062

217.2

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

Chembl50696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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