Dipyridamole mono-o-beta-d-glucuronide (C30H48N8O10)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO[C@@H]5[C@@H]([C@@H]([C@H](C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C30H48N8O10/c39-15-11-37(12-16-40)29-31-19-20(25(33-29)35-7-3-1-4-8-35)32-30(34-26(19)36-9-5-2-6-10-36)38(13-17-41)14-18-47-28-23(44)21(42)22(43)24(48-28)27(45)46/h21-24,28,39-44H,1-18H2,(H,45,46)/t21-,22-,23-,24?,28+/m1/s1

InChIKey

UINLJWRYFLLHGA-LGVHZZHMSA-N

Compound name

(3R,4R,5R,6S)-6-[2-[[6-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	681.356646	241.0
[M+Na]+	703.338588	240.3
[M-H]-	679.342094	226.9
[M+NH4]+	698.383193	237.6
[M+K]+	719.312528	230.8
[M+H-H2O]+	663.346630	222.2
[M+HCOO]-	725.347571	239.3
[M+CH3COO]-	739.363221	243.2
[M+Na-2H]-	701.324036	250.5
[M]+	680.34882142	249.3
[M]-	680.34991858	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.356646

241.0

[M+Na]+

703.338588

240.3

[M-H]-

679.342094

226.9

[M+NH4]+

698.383193

237.6

[M+K]+

719.312528

230.8

[M+H-H2O]+

663.346630

222.2

[M+HCOO]-

725.347571

239.3

[M+CH3COO]-

739.363221

243.2

[M+Na-2H]-

701.324036

250.5

[M]+

680.34882142

249.3

[M]-

680.34991858

249.3

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

Dipyridamole mono-o-beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe