PubChemLite - Schembl6577744 (C26H35N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1N)N)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/C26H35N5O4S/c1-15-18(11-17(27)12-19(15)28)23(33)29-20(10-16-8-6-5-7-9-16)22(32)25(35)31-14-36-13-21(31)24(34)30-26(2,3)4/h5-9,11-12,20-22,32H,10,13-14,27-28H2,1-4H3,(H,29,33)(H,30,34)/t20-,21-,22-/m0/s1

InChIKey

KVIXJRNLBNFOSR-FKBYEOEOSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-3-[(3,5-diamino-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-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]+	514.24825	222.0
[M+Na]+	536.23019	220.9
[M-H]-	512.23369	227.1
[M+NH4]+	531.27479	226.2
[M+K]+	552.20413	217.8
[M+H-H2O]+	496.23823	213.3
[M+HCOO]-	558.23917	231.3
[M+CH3COO]-	572.25482	251.5
[M+Na-2H]-	534.21564	215.5
[M]+	513.24042	218.6
[M]-	513.24152	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.24825

222.0

[M+Na]+

536.23019

220.9

[M-H]-

512.23369

227.1

[M+NH4]+

531.27479

226.2

[M+K]+

552.20413

217.8

[M+H-H2O]+

496.23823

213.3

[M+HCOO]-

558.23917

231.3

[M+CH3COO]-

572.25482

251.5

[M+Na-2H]-

534.21564

215.5

[M]+

513.24042

218.6

[M]-

513.24152

218.6

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

Schembl6577744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe