CID 9543355

Hydrogen (1r,2r)-1-glutathio-2-hydroxypropylphosphonic acid

Structural Information

Molecular Formula
C13H24N3O10PS
SMILES
C[C@H]([C@H](P(=O)(O)O)SCC(C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C13H24N3O10PS/c1-6(17)13(27(24,25)26)28-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,13,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H2,24,25,26)/t6-,7+,8?,13-/m1/s1
InChIKey
DENSBRKGDVVNKU-HOYOHRHYSA-N
Compound name
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(1R,2R)-2-hydroxy-1-phosphonopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.092 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09928 194.4
[M+Na]+ 468.08122 198.9
[M-H]- 444.08472 202.0
[M+NH4]+ 463.12582 196.3
[M+K]+ 484.05516 191.9
[M+H-H2O]+ 428.08926 183.2
[M+HCOO]- 490.09020 181.8
[M+CH3COO]- 504.10585 227.1
[M+Na-2H]- 466.06667 182.6
[M]+ 445.09145 183.5
[M]- 445.09255 183.5
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.