PubChemLite - Bdbm713 (C26H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)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/C26H33N3O5S/c1-16-18(11-8-12-21(16)30)23(32)27-19(13-17-9-6-5-7-10-17)22(31)25(34)29-15-35-14-20(29)24(33)28-26(2,3)4/h5-12,19-20,22,30-31H,13-15H2,1-4H3,(H,27,32)(H,28,33)/t19-,20-,22-/m0/s1

InChIKey

DBZLZNFYSDUNIS-ONTIZHBOSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-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]+	500.22136	218.7
[M+Na]+	522.20330	217.8
[M-H]-	498.20680	223.2
[M+NH4]+	517.24790	223.6
[M+K]+	538.17724	214.8
[M+H-H2O]+	482.21134	210.6
[M+HCOO]-	544.21228	226.0
[M+CH3COO]-	558.22793	240.1
[M+Na-2H]-	520.18875	212.7
[M]+	499.21353	217.7
[M]-	499.21463	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22136

218.7

[M+Na]+

522.20330

217.8

[M-H]-

498.20680

223.2

[M+NH4]+

517.24790

223.6

[M+K]+

538.17724

214.8

[M+H-H2O]+

482.21134

210.6

[M+HCOO]-

544.21228

226.0

[M+CH3COO]-

558.22793

240.1

[M+Na-2H]-

520.18875

212.7

[M]+

499.21353

217.7

[M]-

499.21463

217.7

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

Bdbm713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe