PubChemLite - Chembl5275076 (C31H38N2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@H](C2=CC(=C(C(=C12)OC)OC)C(=O)OC)[C@@H](C)CCC=C(C)C)OC(=O)NC3=CC=C(C=C3)C#N

InChI

InChI=1S/C31H38N2O6/c1-18(2)9-8-10-19(3)26-23-16-24(30(34)38-7)28(36-5)29(37-6)27(23)20(4)15-25(26)39-31(35)33-22-13-11-21(17-32)12-14-22/h9,11-14,16,19-20,25-26H,8,10,15H2,1-7H3,(H,33,35)/t19-,20+,25+,26-/m0/s1

InChIKey

JLNCUGSSMFNXPY-XJQCFKMBSA-N

Compound name

methyl (5R,7R,8S)-7-[(4-cyanophenyl)carbamoyloxy]-3,4-dimethoxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-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]+	535.28028	233.5
[M+Na]+	557.26222	238.8
[M-H]-	533.26572	238.1
[M+NH4]+	552.30682	238.8
[M+K]+	573.23616	234.0
[M+H-H2O]+	517.27026	218.1
[M+HCOO]-	579.27120	244.3
[M+CH3COO]-	593.28685	261.2
[M+Na-2H]-	555.24767	225.7
[M]+	534.27245	233.7
[M]-	534.27355	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.28028

233.5

[M+Na]+

557.26222

238.8

[M-H]-

533.26572

238.1

[M+NH4]+

552.30682

238.8

[M+K]+

573.23616

234.0

[M+H-H2O]+

517.27026

218.1

[M+HCOO]-

579.27120

244.3

[M+CH3COO]-

593.28685

261.2

[M+Na-2H]-

555.24767

225.7

[M]+

534.27245

233.7

[M]-

534.27355

233.7

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

Chembl5275076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe