PubChemLite - 109232-81-7 (C29H33N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2CC2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(C)CC4=CC=CC=C4

InChI

InChI=1S/C29H33N3O6/c1-19-25(28(33)37-15-14-31(3)17-21-8-5-4-6-9-21)27(23-10-7-11-24(16-23)32(35)36)26(20(2)30-19)29(34)38-18-22-12-13-22/h4-11,16,22,27,30H,12-15,17-18H2,1-3H3

InChIKey

LOXPFBVQTTZYMU-UHFFFAOYSA-N

Compound name

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-(cyclopropylmethyl) 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]+	520.24422	216.8
[M+Na]+	542.22616	218.8
[M-H]-	518.22966	226.9
[M+NH4]+	537.27076	215.1
[M+K]+	558.20010	210.1
[M+H-H2O]+	502.23420	210.2
[M+HCOO]-	564.23514	235.1
[M+CH3COO]-	578.25079	244.3
[M+Na-2H]-	540.21161	215.9
[M]+	519.23639	220.0
[M]-	519.23749	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.24422

216.8

[M+Na]+

542.22616

218.8

[M-H]-

518.22966

226.9

[M+NH4]+

537.27076

215.1

[M+K]+

558.20010

210.1

[M+H-H2O]+

502.23420

210.2

[M+HCOO]-

564.23514

235.1

[M+CH3COO]-

578.25079

244.3

[M+Na-2H]-

540.21161

215.9

[M]+

519.23639

220.0

[M]-

519.23749

220.0

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

109232-81-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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