PubChemLite - 71784-27-5 (C35H40N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(C)CC4=CC=CC=C4

InChI

InChI=1S/C35H40N4O6/c1-25-31(34(40)44-20-18-37(3)23-27-12-7-5-8-13-27)33(29-16-11-17-30(22-29)39(42)43)32(26(2)36-25)35(41)45-21-19-38(4)24-28-14-9-6-10-15-28/h5-17,22,33,36H,18-21,23-24H2,1-4H3

InChIKey

IBSBJKKZJRFYFN-UHFFFAOYSA-N

Compound name

bis[2-[benzyl(methyl)amino]ethyl] 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]+	613.30208	251.2
[M+Na]+	635.28402	248.1
[M-H]-	611.28752	261.3
[M+NH4]+	630.32862	248.8
[M+K]+	651.25796	241.4
[M+H-H2O]+	595.29206	240.6
[M+HCOO]-	657.29300	268.5
[M+CH3COO]-	671.30865	266.1
[M+Na-2H]-	633.26947	248.7
[M]+	612.29425	252.6
[M]-	612.29535	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.30208

251.2

[M+Na]+

635.28402

248.1

[M-H]-

611.28752

261.3

[M+NH4]+

630.32862

248.8

[M+K]+

651.25796

241.4

[M+H-H2O]+

595.29206

240.6

[M+HCOO]-

657.29300

268.5

[M+CH3COO]-

671.30865

266.1

[M+Na-2H]-

633.26947

248.7

[M]+

612.29425

252.6

[M]-

612.29535

252.6

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

71784-27-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe