CID 118987346

2-glutathionyl-2-methylbut-3-en-1-ol

Structural Information

Molecular Formula
C15H25N3O7S
SMILES
CC(CO)(C=C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H25N3O7S/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/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1
InChIKey
LOAQFXHGDMJPJC-WUAMPTBBSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxy-2-methylbut-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

391.14133 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14861 189.2
[M+Na]+ 414.13055 187.2
[M-H]- 390.13405 196.6
[M+NH4]+ 409.17515 193.0
[M+K]+ 430.10449 185.7
[M+H-H2O]+ 374.13859 181.7
[M+HCOO]- 436.13953 186.2
[M+CH3COO]- 450.15518 220.8
[M+Na-2H]- 412.11600 183.3
[M]+ 391.14078 184.1
[M]- 391.14188 184.1
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.