PubChemLite - Chembl5289227 (C31H41NO7)

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)OC

InChI

InChI=1S/C31H41NO7/c1-18(2)10-9-11-19(3)26-23-17-24(30(33)38-8)28(36-6)29(37-7)27(23)20(4)16-25(26)39-31(34)32-21-12-14-22(35-5)15-13-21/h10,12-15,17,19-20,25-26H,9,11,16H2,1-8H3,(H,32,34)/t19-,20+,25+,26-/m0/s1

InChIKey

JOISNAFXACMDND-XJQCFKMBSA-N

Compound name

methyl (5R,7R,8S)-3,4-dimethoxy-7-[(4-methoxyphenyl)carbamoyloxy]-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]+	540.29558	233.4
[M+Na]+	562.27752	235.5
[M-H]-	538.28102	239.3
[M+NH4]+	557.32212	239.2
[M+K]+	578.25146	234.3
[M+H-H2O]+	522.28556	223.4
[M+HCOO]-	584.28650	247.1
[M+CH3COO]-	598.30215	257.9
[M+Na-2H]-	560.26297	225.7
[M]+	539.28775	241.2
[M]-	539.28885	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.29558

233.4

[M+Na]+

562.27752

235.5

[M-H]-

538.28102

239.3

[M+NH4]+

557.32212

239.2

[M+K]+

578.25146

234.3

[M+H-H2O]+

522.28556

223.4

[M+HCOO]-

584.28650

247.1

[M+CH3COO]-

598.30215

257.9

[M+Na-2H]-

560.26297

225.7

[M]+

539.28775

241.2

[M]-

539.28885

241.2

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

Chembl5289227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe