PubChemLite - Biphenicillin (C21H20N2O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=CC=CC=C3C4=CC=CC=C4)C(=O)O)C

InChI

InChI=1S/C21H20N2O4S/c1-21(2)16(20(26)27)23-18(25)15(19(23)28-21)22-17(24)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11,15-16,19H,1-2H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1

InChIKey

BBQSZMJQBZBHAO-JTDSTZFVSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylbenzoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-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]+	397.12166	192.3
[M+Na]+	419.10360	196.5
[M-H]-	395.10710	199.5
[M+NH4]+	414.14820	199.3
[M+K]+	435.07754	195.2
[M+H-H2O]+	379.11164	179.1
[M+HCOO]-	441.11258	203.5
[M+CH3COO]-	455.12823	222.8
[M+Na-2H]-	417.08905	189.5
[M]+	396.11383	202.4
[M]-	396.11493	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12166

192.3

[M+Na]+

419.10360

196.5

[M-H]-

395.10710

199.5

[M+NH4]+

414.14820

199.3

[M+K]+

435.07754

195.2

[M+H-H2O]+

379.11164

179.1

[M+HCOO]-

441.11258

203.5

[M+CH3COO]-

455.12823

222.8

[M+Na-2H]-

417.08905

189.5

[M]+

396.11383

202.4

[M]-

396.11493

202.4

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

Biphenicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe