CID 44176418

S-sulfanylglutathione

Structural Information

Molecular Formula
C10H17N3O6S2
SMILES
C(CC(=O)N[C@@H](CSS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKey
QBOLVLBSUGJHGB-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(disulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

33
Patents

339.05588 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.06316 173.1
[M+Na]+ 362.04510 172.2
[M-H]- 338.04860 167.5
[M+NH4]+ 357.08970 182.5
[M+K]+ 378.01904 169.4
[M+H-H2O]+ 322.05314 165.0
[M+HCOO]- 384.05408 178.5
[M+CH3COO]- 398.06973 210.6
[M+Na-2H]- 360.03055 167.7
[M]+ 339.05533 172.5
[M]- 339.05643 172.5
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

patents stripe