PubChemLite - Capromab pendetide (C10H15N5O11P2)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(26-28(21,22)23)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,16H,1H2,(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

InChIKey

XYVNHPYNSPGYLI-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

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]+	444.03160	187.8
[M+Na]+	466.01354	194.0
[M+NH4]+	461.05814	190.4
[M+K]+	481.98748	193.1
[M-H]-	442.01704	183.6
[M+Na-2H]-	463.99899	188.4
[M]+	443.02377	187.9
[M]-	443.02487	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.03160

187.8

[M+Na]+

466.01354

194.0

[M+NH4]+

461.05814

190.4

[M+K]+

481.98748

193.1

[M-H]-

442.01704

183.6

[M+Na-2H]-

463.99899

188.4

[M]+

443.02377

187.9

[M]-

443.02487

187.9

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

Capromab pendetide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe