PubChemLite - Cefrotil (C20H22N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)C4=NCCCN4)SC1)C(=O)O

InChI

InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1

InChIKey

QFTZCQVZVRVDTD-DNVCBOLYSA-N

Compound name

(6R,7R)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-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]+	415.14345	195.4
[M+Na]+	437.12539	196.8
[M-H]-	413.12889	197.0
[M+NH4]+	432.16999	194.1
[M+K]+	453.09933	194.8
[M+H-H2O]+	397.13343	178.8
[M+HCOO]-	459.13437	199.3
[M+CH3COO]-	473.15002	225.0
[M+Na-2H]-	435.11084	192.3
[M]+	414.13562	200.1
[M]-	414.13672	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.14345

195.4

[M+Na]+

437.12539

196.8

[M-H]-

413.12889

197.0

[M+NH4]+

432.16999

194.1

[M+K]+

453.09933

194.8

[M+H-H2O]+

397.13343

178.8

[M+HCOO]-

459.13437

199.3

[M+CH3COO]-

473.15002

225.0

[M+Na-2H]-

435.11084

192.3

[M]+

414.13562

200.1

[M]-

414.13672

200.1

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

Cefrotil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe