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

96406
Patents

268.11716 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12444 159.8
[M+Na]+ 291.10638 166.1
[M-H]- 267.10988 160.0
[M+NH4]+ 286.15098 170.6
[M+K]+ 307.08032 166.4
[M+H-H2O]+ 251.11442 150.2
[M+HCOO]- 313.11536 170.5
[M+CH3COO]- 327.13101 168.5
[M+Na-2H]- 289.09183 159.3
[M]+ 268.11661 153.8
[M]- 268.11771 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.