CID 439693

Pentostatin

Structural Information

Molecular Formula
C11H16N4O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O
InChI
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
InChIKey
FPVKHBSQESCIEP-JQCXWYLXSA-N
Compound name
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1026
References

96516
Patents

268.11716 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.124436 159.8
[M+Na]+ 291.106378 166.1
[M-H]- 267.109884 160.0
[M+NH4]+ 286.150983 170.6
[M+K]+ 307.080318 166.4
[M+H-H2O]+ 251.114420 150.2
[M+HCOO]- 313.115361 170.5
[M+CH3COO]- 327.131011 168.5
[M+Na-2H]- 289.091826 159.3
[M]+ 268.11661142 153.8
[M]- 268.11770858 153.8
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