PubChemLite - Methyl (7r,10as)-7,10a-dimethyl-2,3-diphenyl-5,6,6a,8,9,10-hexahydronaphtho[2,1-f]quinoxaline-7-carboxylate (C32H32N2O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@@](C1CCC3=C2C=CC4=C3N=C(C(=N4)C5=CC=CC=C5)C6=CC=CC=C6)(C)C(=O)OC

InChI

InChI=1S/C32H32N2O2/c1-31-19-10-20-32(2,30(35)36-3)26(31)18-15-23-24(31)16-17-25-29(23)34-28(22-13-8-5-9-14-22)27(33-25)21-11-6-4-7-12-21/h4-9,11-14,16-17,26H,10,15,18-20H2,1-3H3/t26?,31-,32-/m1/s1

InChIKey

CUEUOUSGIJHBMC-KCWVPFSXSA-N

Compound name

methyl (7R,10aS)-7,10a-dimethyl-2,3-diphenyl-5,6,6a,8,9,10-hexahydronaphtho[2,1-f]quinoxaline-7-carboxylate

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]+	477.25365	223.9
[M+Na]+	499.23559	229.5
[M-H]-	475.23909	231.3
[M+NH4]+	494.28019	234.1
[M+K]+	515.20953	221.6
[M+H-H2O]+	459.24363	207.4
[M+HCOO]-	521.24457	232.4
[M+CH3COO]-	535.26022	229.3
[M+Na-2H]-	497.22104	225.5
[M]+	476.24582	220.3
[M]-	476.24692	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.25365

223.9

[M+Na]+

499.23559

229.5

[M-H]-

475.23909

231.3

[M+NH4]+

494.28019

234.1

[M+K]+

515.20953

221.6

[M+H-H2O]+

459.24363

207.4

[M+HCOO]-

521.24457

232.4

[M+CH3COO]-

535.26022

229.3

[M+Na-2H]-

497.22104

225.5

[M]+

476.24582

220.3

[M]-

476.24692

220.3

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

Methyl (7r,10as)-7,10a-dimethyl-2,3-diphenyl-5,6,6a,8,9,10-hexahydronaphtho[2,1-f]quinoxaline-7-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe