PubChemLite - Cgs-27830 (C32H30N4O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H30N4O11/c1-15-23(29(37)45-5)27(19-9-7-11-21(13-19)35(41)42)25(17(3)33-15)31(39)47-32(40)26-18(4)34-16(2)24(30(38)46-6)28(26)20-10-8-12-22(14-20)36(43)44/h7-14,27-28,33-34H,1-6H3/t27-,28+

InChIKey

PZNZOWSLQRURNA-HNRBIFIRSA-N

Compound name

5-O-[(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl] 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]+	647.19838	228.2
[M+Na]+	669.18032	234.7
[M+NH4]+	664.22492	237.4
[M+K]+	685.15426	242.2
[M-H]-	645.18382	227.5
[M+Na-2H]-	667.16577	224.6
[M]+	646.19055	231.5
[M]-	646.19165	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.19838

228.2

[M+Na]+

669.18032

234.7

[M+NH4]+

664.22492

237.4

[M+K]+

685.15426

242.2

[M-H]-

645.18382

227.5

[M+Na-2H]-

667.16577

224.6

[M]+

646.19055

231.5

[M]-

646.19165

231.5

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

Cgs-27830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe