CID 6253

Cytarabine

Structural Information

Molecular Formula
C9H13N3O5
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
InChIKey
UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

23494
References

143660
Patents

243.08553 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09281 151.2
[M+Na]+ 266.07475 159.9
[M-H]- 242.07825 152.7
[M+NH4]+ 261.11935 164.3
[M+K]+ 282.04869 157.6
[M+H-H2O]+ 226.08279 144.1
[M+HCOO]- 288.08373 168.5
[M+CH3COO]- 302.09938 186.8
[M+Na-2H]- 264.06020 152.7
[M]+ 243.08498 149.3
[M]- 243.08608 149.3
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