PubChemLite - Chembl5267153 (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)NC3=CC=C(C=C3)C

InChI

InChI=1S/C31H41NO6/c1-18(2)10-9-11-20(4)26-23-17-24(30(33)37-8)28(35-6)29(36-7)27(23)21(5)16-25(26)38-31(34)32-22-14-12-19(3)13-15-22/h10,12-15,17,20-21,25-26H,9,11,16H2,1-8H3,(H,32,34)/t20-,21+,25+,26-/m0/s1

InChIKey

QVYBTGYBCREHCU-MZFMZNHHSA-N

Compound name

methyl (5R,7R,8S)-3,4-dimethoxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-7-[(4-methylphenyl)carbamoyloxy]-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	231.0
[M+Na]+	546.28262	233.5
[M-H]-	522.28612	237.0
[M+NH4]+	541.32722	237.7
[M+K]+	562.25656	231.3
[M+H-H2O]+	506.29066	221.3
[M+HCOO]-	568.29160	244.6
[M+CH3COO]-	582.30725	255.8
[M+Na-2H]-	544.26807	223.0
[M]+	523.29285	237.4
[M]-	523.29395	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.30068

231.0

[M+Na]+

546.28262

233.5

[M-H]-

522.28612

237.0

[M+NH4]+

541.32722

237.7

[M+K]+

562.25656

231.3

[M+H-H2O]+

506.29066

221.3

[M+HCOO]-

568.29160

244.6

[M+CH3COO]-

582.30725

255.8

[M+Na-2H]-

544.26807

223.0

[M]+

523.29285

237.4

[M]-

523.29395

237.4

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

Chembl5267153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe