PubChemLite - Penicillin deriv. 62 (C32H38N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](CC1=CC=CC=C1)NC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4)(C)C

InChI

InChI=1S/C32H38N4O3S/c1-22(19-23-13-7-4-8-14-23)34-30(39)28-32(2,3)40-31(36-28)27(29(38)33-21-25-17-11-6-12-18-25)35-26(37)20-24-15-9-5-10-16-24/h4-18,22,27-28,31,36H,19-21H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,28-,31+/m0/s1

InChIKey

QTNAAUNGPVSOQG-UTRCQKEQSA-N

Compound name

(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-N-[(2S)-1-phenylpropan-2-yl]-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]+	559.27378	233.1
[M+Na]+	581.25572	230.8
[M-H]-	557.25922	240.8
[M+NH4]+	576.30032	237.1
[M+K]+	597.22966	225.5
[M+H-H2O]+	541.26376	222.9
[M+HCOO]-	603.26470	243.4
[M+CH3COO]-	617.28035	254.6
[M+Na-2H]-	579.24117	228.6
[M]+	558.26595	230.6
[M]-	558.26705	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.27378

233.1

[M+Na]+

581.25572

230.8

[M-H]-

557.25922

240.8

[M+NH4]+

576.30032

237.1

[M+K]+

597.22966

225.5

[M+H-H2O]+

541.26376

222.9

[M+HCOO]-

603.26470

243.4

[M+CH3COO]-

617.28035

254.6

[M+Na-2H]-

579.24117

228.6

[M]+

558.26595

230.6

[M]-

558.26705

230.6

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

Penicillin deriv. 62

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe