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
2
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 233.2
[M+Na]+ 629.07652 239.4
[M-H]- 605.08002 235.2
[M+NH4]+ 624.12112 237.9
[M+K]+ 645.05046 235.8
[M+H-H2O]+ 589.08456 219.4
[M+HCOO]- 651.08550 239.2
[M+CH3COO]- 665.10115 259.9
[M+Na-2H]- 627.06197 257.1
[M]+ 606.08675 271.7
[M]- 606.08785 271.7
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.