Chembl5271594 (C23H34O5)

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)O

InChI

InChI=1S/C23H34O5/c1-13(2)9-8-10-14(3)19-16-12-17(23(25)28-7)21(26-5)22(27-6)20(16)15(4)11-18(19)24/h9,12,14-15,18-19,24H,8,10-11H2,1-7H3/t14-,15+,18+,19-/m0/s1

InChIKey

DFSZRMLMJHCTHC-SFUIVIKGSA-N

Compound name

methyl (5R,7R,8S)-7-hydroxy-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]+	391.247906	195.2
[M+Na]+	413.229848	200.3
[M-H]-	389.233354	197.6
[M+NH4]+	408.274453	207.8
[M+K]+	429.203788	197.8
[M+H-H2O]+	373.237890	188.6
[M+HCOO]-	435.238831	208.6
[M+CH3COO]-	449.254481	226.5
[M+Na-2H]-	411.215296	189.6
[M]+	390.24008142	200.3
[M]-	390.24117858	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.247906

195.2

[M+Na]+

413.229848

200.3

[M-H]-

389.233354

197.6

[M+NH4]+

408.274453

207.8

[M+K]+

429.203788

197.8

[M+H-H2O]+

373.237890

188.6

[M+HCOO]-

435.238831

208.6

[M+CH3COO]-

449.254481

226.5

[M+Na-2H]-

411.215296

189.6

[M]+

390.24008142

200.3

[M]-

390.24117858

200.3

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

Chembl5271594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe