CID 465205

Nsc601295

Structural Information

Molecular Formula
C11H15N2O7PS
SMILES
CC1=NC=C(C(=C1O)C2N[C@H](CS2)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C11H15N2O7PS/c1-5-9(14)8(10-13-7(4-22-10)11(15)16)6(2-12-5)3-20-21(17,18)19/h2,7,10,13-14H,3-4H2,1H3,(H,15,16)(H2,17,18,19)/t7-,10?/m1/s1
InChIKey
CXFXHBNEDOKOBZ-PVSHWOEXSA-N
Compound name
(4S)-2-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.03375 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.04103 172.0
[M+Na]+ 373.02297 176.9
[M-H]- 349.02647 168.7
[M+NH4]+ 368.06757 181.3
[M+K]+ 388.99691 173.8
[M+H-H2O]+ 333.03101 163.6
[M+HCOO]- 395.03195 184.4
[M+CH3COO]- 409.04760 198.0
[M+Na-2H]- 371.00842 167.7
[M]+ 350.03320 171.6
[M]- 350.03430 171.6
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.