CID 3069847

85387-23-1

Structural Information

Molecular Formula
C30H37N3O8
SMILES
CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN(C)CC3=CC=CC=C3)C)CO
InChI
InChI=1S/C30H37N3O8/c1-4-14-39-16-17-41-30(36)28-25(20-34)31-21(2)26(27(28)23-11-8-12-24(18-23)33(37)38)29(35)40-15-13-32(3)19-22-9-6-5-7-10-22/h5-12,18,27,31,34H,4,13-17,19-20H2,1-3H3
InChIKey
ZYCGRGULEMPHTI-UHFFFAOYSA-N
Compound name
5-O-[2-[benzyl(methyl)amino]ethyl] 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

0
Patents

567.25806 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.26534 237.5
[M+Na]+ 590.24728 236.0
[M-H]- 566.25078 242.8
[M+NH4]+ 585.29188 236.8
[M+K]+ 606.22122 229.4
[M+H-H2O]+ 550.25532 229.1
[M+HCOO]- 612.25626 253.2
[M+CH3COO]- 626.27191 249.9
[M+Na-2H]- 588.23273 235.2
[M]+ 567.25751 240.7
[M]- 567.25861 240.7
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.