CID 3069846

85387-16-2

Structural Information

Molecular Formula
C25H32N2O9
SMILES
CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOCC=C)C)CO
InChI
InChI=1S/C25H32N2O9/c1-4-9-33-11-13-35-24(29)21-17(3)26-20(16-28)23(25(30)36-14-12-34-10-5-2)22(21)18-7-6-8-19(15-18)27(31)32/h4,6-8,15,22,26,28H,1,5,9-14,16H2,2-3H3
InChIKey
CIRHYDJLUFGXCX-UHFFFAOYSA-N
Compound name
5-O-(2-prop-2-enoxyethyl) 3-O-(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

504.2108 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.21808 218.6
[M+Na]+ 527.20002 227.1
[M+NH4]+ 522.24462 219.3
[M+K]+ 543.17396 225.9
[M-H]- 503.20352 218.2
[M+Na-2H]- 525.18547 218.6
[M]+ 504.21025 219.0
[M]- 504.21135 219.0
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

patents stripe