PubChemLite - Schembl9832199 (C27H25N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25N3O6/c1-17-23(26(31)35-3)25(21-8-6-9-22(15-21)30(33)34)24(18(2)29-17)27(32)36-14-5-4-7-19-10-12-20(16-28)13-11-19/h4,6-13,15,25,29H,5,14H2,1-3H3/b7-4+

InChIKey

ANWXNFYCBBCFJX-QPJJXVBHSA-N

Compound name

5-O-[(E)-4-(4-cyanophenyl)but-3-enyl] 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]+	488.18163	225.9
[M+Na]+	510.16357	231.3
[M-H]-	486.16707	230.0
[M+NH4]+	505.20817	228.6
[M+K]+	526.13751	220.8
[M+H-H2O]+	470.17161	212.3
[M+HCOO]-	532.17255	238.9
[M+CH3COO]-	546.18820	239.1
[M+Na-2H]-	508.14902	222.6
[M]+	487.17380	220.5
[M]-	487.17490	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.18163

225.9

[M+Na]+

510.16357

231.3

[M-H]-

486.16707

230.0

[M+NH4]+

505.20817

228.6

[M+K]+

526.13751

220.8

[M+H-H2O]+

470.17161

212.3

[M+HCOO]-

532.17255

238.9

[M+CH3COO]-

546.18820

239.1

[M+Na-2H]-

508.14902

222.6

[M]+

487.17380

220.5

[M]-

487.17490

220.5

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

Schembl9832199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe