PubChemLite - 324577-14-2 (C30H29NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2=CC=CC=C2)C3=CC(=C(C=C3)O)OC)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C30H29NO6/c1-19-26(29(33)36-17-21-10-6-4-7-11-21)28(23-14-15-24(32)25(16-23)35-3)27(20(2)31-19)30(34)37-18-22-12-8-5-9-13-22/h4-16,28,31-32H,17-18H2,1-3H3

InChIKey

PVMSCNTYPXJGEX-UHFFFAOYSA-N

Compound name

dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-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]+	500.20678	222.9
[M+Na]+	522.18872	226.9
[M-H]-	498.19222	231.2
[M+NH4]+	517.23332	225.8
[M+K]+	538.16266	222.0
[M+H-H2O]+	482.19676	210.3
[M+HCOO]-	544.19770	237.4
[M+CH3COO]-	558.21335	238.9
[M+Na-2H]-	520.17417	219.3
[M]+	499.19895	225.1
[M]-	499.20005	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20678

222.9

[M+Na]+

522.18872

226.9

[M-H]-

498.19222

231.2

[M+NH4]+

517.23332

225.8

[M+K]+

538.16266

222.0

[M+H-H2O]+

482.19676

210.3

[M+HCOO]-

544.19770

237.4

[M+CH3COO]-

558.21335

238.9

[M+Na-2H]-

520.17417

219.3

[M]+

499.19895

225.1

[M]-

499.20005

225.1

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

324577-14-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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