CID 169501995

Sulfamethoxazole-gsh-conjugate

Structural Information

Molecular Formula
C20H26N6O10S3
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C20H26N6O10S3/c1-11-8-16(24-36-11)26-39(34,35)13-4-2-12(3-5-13)25-38(33)37-10-15(19(30)22-9-18(28)29)23-17(27)7-6-14(21)20(31)32/h2-5,8,14-15,25H,6-7,9-10,21H2,1H3,(H,22,30)(H,23,27)(H,24,26)(H,28,29)(H,31,32)/t14-,15-,38?/m0/s1
InChIKey
MWMVGJQLWMXBGZ-JTWSNUQWSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfinamoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.0873 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.09458 228.6
[M+Na]+ 629.07652 235.5
[M+NH4]+ 624.12112 232.9
[M+K]+ 645.05046 229.0
[M-H]- 605.08002 225.8
[M+Na-2H]- 627.06197 250.3
[M]+ 606.08675 231.0
[M]- 606.08785 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.