PubChemLite - Cefcanel (C19H18N4O5S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)O

InChI

InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1

InChIKey

VDFFPBOAOLQAJV-SUYBPPKGSA-N

Compound name

(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	479.05123	196.1
[M+Na]+	501.03317	196.7
[M-H]-	477.03667	196.7
[M+NH4]+	496.07777	194.2
[M+K]+	517.00711	193.7
[M+H-H2O]+	461.04121	182.2
[M+HCOO]-	523.04215	192.6
[M+CH3COO]-	537.05780	231.6
[M+Na-2H]-	499.01862	192.6
[M]+	478.04340	204.9
[M]-	478.04450	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.05123

196.1

[M+Na]+

501.03317

196.7

[M-H]-

477.03667

196.7

[M+NH4]+

496.07777

194.2

[M+K]+

517.00711

193.7

[M+H-H2O]+

461.04121

182.2

[M+HCOO]-

523.04215

192.6

[M+CH3COO]-

537.05780

231.6

[M+Na-2H]-

499.01862

192.6

[M]+

478.04340

204.9

[M]-

478.04450

204.9

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

Cefcanel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe