PubChemLite - Chembl5267329 (C31H41NO6)

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)NCC3=CC=CC=C3

InChI

InChI=1S/C31H41NO6/c1-19(2)12-11-13-20(3)26-23-17-24(30(33)37-7)28(35-5)29(36-6)27(23)21(4)16-25(26)38-31(34)32-18-22-14-9-8-10-15-22/h8-10,12,14-15,17,20-21,25-26H,11,13,16,18H2,1-7H3,(H,32,34)/t20-,21+,25+,26-/m0/s1

InChIKey

QNIWMVYPLOGUSV-MZFMZNHHSA-N

Compound name

methyl (5R,7R,8S)-7-(benzylcarbamoyloxy)-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]+	524.30068	231.5
[M+Na]+	546.28262	233.1
[M-H]-	522.28612	237.2
[M+NH4]+	541.32722	237.9
[M+K]+	562.25656	230.8
[M+H-H2O]+	506.29066	221.5
[M+HCOO]-	568.29160	245.2
[M+CH3COO]-	582.30725	254.4
[M+Na-2H]-	544.26807	224.2
[M]+	523.29285	237.5
[M]-	523.29395	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.30068

231.5

[M+Na]+

546.28262

233.1

[M-H]-

522.28612

237.2

[M+NH4]+

541.32722

237.9

[M+K]+

562.25656

230.8

[M+H-H2O]+

506.29066

221.5

[M+HCOO]-

568.29160

245.2

[M+CH3COO]-

582.30725

254.4

[M+Na-2H]-

544.26807

224.2

[M]+

523.29285

237.5

[M]-

523.29395

237.5

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

Chembl5267329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe