CID 503015

Gemcitabine monophosphate

Structural Information

Molecular Formula
C9H12F2N3O7P
SMILES
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)O)O)(F)F
InChI
InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
InChIKey
KNTREFQOVSMROS-QPPQHZFASA-N
Compound name
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

253
Patents

343.0381 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04538 166.6
[M+Na]+ 366.02732 175.1
[M-H]- 342.03082 164.4
[M+NH4]+ 361.07192 177.6
[M+K]+ 382.00126 174.2
[M+H-H2O]+ 326.03536 156.7
[M+HCOO]- 388.03630 185.5
[M+CH3COO]- 402.05195 203.4
[M+Na-2H]- 364.01277 167.2
[M]+ 343.03755 165.2
[M]- 343.03865 165.2
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