PubChemLite - Barnidipine (C27H29N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@H]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1

InChIKey

VXMOONUMYLCFJD-DHLKQENFSA-N

Compound name

5-O-[(3S)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-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]+	492.21291	218.5
[M+Na]+	514.19485	219.9
[M-H]-	490.19835	226.9
[M+NH4]+	509.23945	221.9
[M+K]+	530.16879	211.3
[M+H-H2O]+	474.20289	211.2
[M+HCOO]-	536.20383	232.9
[M+CH3COO]-	550.21948	232.0
[M+Na-2H]-	512.18030	215.1
[M]+	491.20508	215.7
[M]-	491.20618	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.21291

218.5

[M+Na]+

514.19485

219.9

[M-H]-

490.19835

226.9

[M+NH4]+

509.23945

221.9

[M+K]+

530.16879

211.3

[M+H-H2O]+

474.20289

211.2

[M+HCOO]-

536.20383

232.9

[M+CH3COO]-

550.21948

232.0

[M+Na-2H]-

512.18030

215.1

[M]+

491.20508

215.7

[M]-

491.20618

215.7

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

Barnidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe