PubChemLite - Schembl9832271 (C23H22N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC/C=C/C2=CC=CO2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C23H22N2O7/c1-14-19(22(26)30-3)21(16-7-4-8-17(13-16)25(28)29)20(15(2)24-14)23(27)32-12-6-10-18-9-5-11-31-18/h4-11,13,21,24H,12H2,1-3H3/b10-6+

InChIKey

HDOAVYJMUWBPSW-UXBLZVDNSA-N

Compound name

5-O-[(E)-3-(furan-2-yl)prop-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

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]+	439.14998	205.1
[M+Na]+	461.13192	209.1
[M-H]-	437.13542	213.1
[M+NH4]+	456.17652	211.4
[M+K]+	477.10586	202.2
[M+H-H2O]+	421.13996	200.0
[M+HCOO]-	483.14090	223.5
[M+CH3COO]-	497.15655	220.4
[M+Na-2H]-	459.11737	204.4
[M]+	438.14215	207.0
[M]-	438.14325	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14998

205.1

[M+Na]+

461.13192

209.1

[M-H]-

437.13542

213.1

[M+NH4]+

456.17652

211.4

[M+K]+

477.10586

202.2

[M+H-H2O]+

421.13996

200.0

[M+HCOO]-

483.14090

223.5

[M+CH3COO]-

497.15655

220.4

[M+Na-2H]-

459.11737

204.4

[M]+

438.14215

207.0

[M]-

438.14325

207.0

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

Schembl9832271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe