PubChemLite - Sulfazecin (C12H20N4O9S)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N[C@]1(CN(C1=O)S(=O)(=O)O)OC)NC(=O)CC[C@H](C(=O)O)N

InChI

InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7-,12-/m1/s1

InChIKey

MOBOUQJWGBVNCR-NQYJQULFSA-N

Compound name

(2R)-2-amino-5-[[(2R)-1-[[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	397.10238	190.5
[M+Na]+	419.08432	187.3
[M-H]-	395.08782	186.9
[M+NH4]+	414.12892	191.1
[M+K]+	435.05826	192.1
[M+H-H2O]+	379.09236	176.5
[M+HCOO]-	441.09330	197.8
[M+CH3COO]-	455.10895	222.9
[M+Na-2H]-	417.06977	187.0
[M]+	396.09455	199.3
[M]-	396.09565	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.10238

190.5

[M+Na]+

419.08432

187.3

[M-H]-

395.08782

186.9

[M+NH4]+

414.12892

191.1

[M+K]+

435.05826

192.1

[M+H-H2O]+

379.09236

176.5

[M+HCOO]-

441.09330

197.8

[M+CH3COO]-

455.10895

222.9

[M+Na-2H]-

417.06977

187.0

[M]+

396.09455

199.3

[M]-

396.09565

199.3

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

Sulfazecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe