Benzylpenicilloic acid (C16H20N2O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C

InChI

InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1

InChIKey

HCYWNSXLUZRKJX-RWMBFGLXSA-N

Compound name

(2R,4S)-2-[(R)-carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 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]+	353.116556	180.2
[M+Na]+	375.098498	183.2
[M-H]-	351.102004	180.9
[M+NH4]+	370.143103	192.9
[M+K]+	391.072438	180.0
[M+H-H2O]+	335.106540	174.5
[M+HCOO]-	397.107481	189.3
[M+CH3COO]-	411.123131	205.9
[M+Na-2H]-	373.083946	176.4
[M]+	352.10873142	178.5
[M]-	352.10982858	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.116556

180.2

[M+Na]+

375.098498

183.2

[M-H]-

351.102004

180.9

[M+NH4]+

370.143103

192.9

[M+K]+

391.072438

180.0

[M+H-H2O]+

335.106540

174.5

[M+HCOO]-

397.107481

189.3

[M+CH3COO]-

411.123131

205.9

[M+Na-2H]-

373.083946

176.4

[M]+

352.10873142

178.5

[M]-

352.10982858

178.5

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

Benzylpenicilloic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe