CID 118987354

2-glutathionyl-2-methylbut-3-enal

Structural Information

Molecular Formula
C15H23N3O7S
SMILES
CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1
InChIKey
KTSZDHMDBQVCIB-WUAMPTBBSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-methyl-1-oxobut-3-en-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

389.12567 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13295 188.5
[M+Na]+ 412.11489 187.3
[M-H]- 388.11839 197.1
[M+NH4]+ 407.15949 194.9
[M+K]+ 428.08883 185.9
[M+H-H2O]+ 372.12293 181.0
[M+HCOO]- 434.12387 188.0
[M+CH3COO]- 448.13952 222.0
[M+Na-2H]- 410.10034 183.1
[M]+ 389.12512 184.6
[M]- 389.12622 184.6
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.