PubChemLite - Pentostatin (C11H16N4O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Pentostatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe