PubChemLite - Cilnidipine (C27H28N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+

InChIKey

KJEBULYHNRNJTE-DHZHZOJOSA-N

Compound name

3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 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]+	493.19692	220.3
[M+Na]+	515.17886	222.3
[M-H]-	491.18236	226.4
[M+NH4]+	510.22346	223.4
[M+K]+	531.15280	213.8
[M+H-H2O]+	475.18690	212.9
[M+HCOO]-	537.18784	237.1
[M+CH3COO]-	551.20349	232.0
[M+Na-2H]-	513.16431	219.1
[M]+	492.18909	221.8
[M]-	492.19019	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.19692

220.3

[M+Na]+

515.17886

222.3

[M-H]-

491.18236

226.4

[M+NH4]+

510.22346

223.4

[M+K]+

531.15280

213.8

[M+H-H2O]+

475.18690

212.9

[M+HCOO]-

537.18784

237.1

[M+CH3COO]-

551.20349

232.0

[M+Na-2H]-

513.16431

219.1

[M]+

492.18909

221.8

[M]-

492.19019

221.8

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

Cilnidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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