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]+ 607.094576 233.2
[M+Na]+ 629.076518 239.4
[M-H]- 605.080024 235.2
[M+NH4]+ 624.121123 237.9
[M+K]+ 645.050458 235.8
[M+H-H2O]+ 589.084560 219.4
[M+HCOO]- 651.085501 239.2
[M+CH3COO]- 665.101151 259.9
[M+Na-2H]- 627.061966 257.1
[M]+ 606.08675142 271.7
[M]- 606.08784858 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

literature stripe

Patent stripe

No patent data available for this compound.