PubChemLite - Carindacillin (C26H26N2O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)O)C

InChI

InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1

InChIKey

JIRBAUWICKGBFE-MNRDOXJOSA-N

Compound name

(2S,5R,6R)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-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]+	495.15843	217.2
[M+Na]+	517.14037	217.5
[M-H]-	493.14387	224.5
[M+NH4]+	512.18497	222.1
[M+K]+	533.11431	218.2
[M+H-H2O]+	477.14841	205.5
[M+HCOO]-	539.14935	224.1
[M+CH3COO]-	553.16500	240.0
[M+Na-2H]-	515.12582	210.7
[M]+	494.15060	228.2
[M]-	494.15170	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.15843

217.2

[M+Na]+

517.14037

217.5

[M-H]-

493.14387

224.5

[M+NH4]+

512.18497

222.1

[M+K]+

533.11431

218.2

[M+H-H2O]+

477.14841

205.5

[M+HCOO]-

539.14935

224.1

[M+CH3COO]-

553.16500

240.0

[M+Na-2H]-

515.12582

210.7

[M]+

494.15060

228.2

[M]-

494.15170

228.2

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

Carindacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe