PubChemLite - Cephalothin (C16H16N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O

InChI

InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

InChIKey

XIURVHNZVLADCM-IUODEOHRSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)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]+	397.05226	184.0
[M+Na]+	419.03420	184.9
[M-H]-	395.03770	186.6
[M+NH4]+	414.07880	188.5
[M+K]+	435.00814	185.0
[M+H-H2O]+	379.04224	170.7
[M+HCOO]-	441.04318	189.0
[M+CH3COO]-	455.05883	219.4
[M+Na-2H]-	417.01965	179.5
[M]+	396.04443	195.9
[M]-	396.04553	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.05226

184.0

[M+Na]+

419.03420

184.9

[M-H]-

395.03770

186.6

[M+NH4]+

414.07880

188.5

[M+K]+

435.00814

185.0

[M+H-H2O]+

379.04224

170.7

[M+HCOO]-

441.04318

189.0

[M+CH3COO]-

455.05883

219.4

[M+Na-2H]-

417.01965

179.5

[M]+

396.04443

195.9

[M]-

396.04553

195.9

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

Cephalothin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe