CID 46781407

Dipyridamole mono-o-beta-d-glucuronide

Structural Information

Molecular Formula
C30H48N8O10
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

680.34937 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.35665 241.0
[M+Na]+ 703.33859 240.3
[M-H]- 679.34209 226.9
[M+NH4]+ 698.38319 237.6
[M+K]+ 719.31253 230.8
[M+H-H2O]+ 663.34663 222.2
[M+HCOO]- 725.34757 239.3
[M+CH3COO]- 739.36322 243.2
[M+Na-2H]- 701.32404 250.5
[M]+ 680.34882 249.3
[M]- 680.34992 249.3
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.