PubChemLite - Ceforanide (C20H21N7O6S2)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O

InChI

InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

InChIKey

SLAYUXIURFNXPG-CRAIPNDOSA-N

Compound name

(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-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]+	520.10678	212.8
[M+Na]+	542.08872	212.9
[M-H]-	518.09222	212.0
[M+NH4]+	537.13332	206.1
[M+K]+	558.06266	211.0
[M+H-H2O]+	502.09676	197.0
[M+HCOO]-	564.09770	212.3
[M+CH3COO]-	578.11335	243.6
[M+Na-2H]-	540.07417	207.9
[M]+	519.09895	222.4
[M]-	519.10005	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.10678

212.8

[M+Na]+

542.08872

212.9

[M-H]-

518.09222

212.0

[M+NH4]+

537.13332

206.1

[M+K]+

558.06266

211.0

[M+H-H2O]+

502.09676

197.0

[M+HCOO]-

564.09770

212.3

[M+CH3COO]-

578.11335

243.6

[M+Na-2H]-

540.07417

207.9

[M]+

519.09895

222.4

[M]-

519.10005

222.4

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

Ceforanide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe