CID 60750

Gemcitabine

Structural Information

Molecular Formula
C9H11F2N3O4
SMILES
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
InChI
InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
InChIKey
SDUQYLNIPVEERB-QPPQHZFASA-N
Compound name
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

17252
References

95270
Patents

263.07178 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07906 151.1
[M+Na]+ 286.06100 161.7
[M-H]- 262.06450 151.5
[M+NH4]+ 281.10560 166.2
[M+K]+ 302.03494 159.0
[M+H-H2O]+ 246.06904 143.1
[M+HCOO]- 308.06998 167.7
[M+CH3COO]- 322.08563 191.5
[M+Na-2H]- 284.04645 153.4
[M]+ 263.07123 147.9
[M]- 263.07233 147.9
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.