PubChemLite - 102336-14-1 (C35H44N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CCCC(C#N)(C2=CC(=C(C=C2)OC)OC)C(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C35H44N4O8/c1-22(2)35(21-36,26-13-14-28(44-6)29(20-26)45-7)15-10-16-38(5)17-18-47-34(41)31-24(4)37-23(3)30(33(40)46-8)32(31)25-11-9-12-27(19-25)39(42)43/h9,11-14,19-20,22,32,37H,10,15-18H2,1-8H3

InChIKey

NDZJMPOPICNPAH-UHFFFAOYSA-N

Compound name

5-O-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl] 3-O-methyl 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]+	649.32318	261.6
[M+Na]+	671.30512	262.0
[M-H]-	647.30862	265.7
[M+NH4]+	666.34972	258.3
[M+K]+	687.27906	256.3
[M+H-H2O]+	631.31316	247.2
[M+HCOO]-	693.31410	271.1
[M+CH3COO]-	707.32975	273.4
[M+Na-2H]-	669.29057	256.1
[M]+	648.31535	261.1
[M]-	648.31645	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.32318

261.6

[M+Na]+

671.30512

262.0

[M-H]-

647.30862

265.7

[M+NH4]+

666.34972

258.3

[M+K]+

687.27906

256.3

[M+H-H2O]+

631.31316

247.2

[M+HCOO]-

693.31410

271.1

[M+CH3COO]-

707.32975

273.4

[M+Na-2H]-

669.29057

256.1

[M]+

648.31535

261.1

[M]-

648.31645

261.1

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

102336-14-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe