Chembl456294 (C27H42O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3C[C@@H]([C@@H]([C@]3(CCC2=O)C)[C@H](C)CCCC(C)C)O

InChI

InChI=1S/C27H42O3/c1-17(2)7-6-8-19(4)26-25(30)16-23-22(24(29)13-14-27(23,26)5)12-10-20-15-21(28)11-9-18(20)3/h9,11,15,17,19,22-23,25-26,28,30H,6-8,10,12-14,16H2,1-5H3/t19-,22+,23+,25+,26+,27+/m1/s1

InChIKey

USFQLAVWHQCNDG-AYEIPMSGSA-N

Compound name

(1R,2S,3aS,4S,7aS)-2-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

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]+	415.320676	207.4
[M+Na]+	437.302618	210.5
[M-H]-	413.306124	210.8
[M+NH4]+	432.347223	221.8
[M+K]+	453.276558	204.9
[M+H-H2O]+	397.310660	201.4
[M+HCOO]-	459.311601	217.5
[M+CH3COO]-	473.327251	228.6
[M+Na-2H]-	435.288066	199.4
[M]+	414.31285142	206.1
[M]-	414.31394858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.320676

207.4

[M+Na]+

437.302618

210.5

[M-H]-

413.306124

210.8

[M+NH4]+

432.347223

221.8

[M+K]+

453.276558

204.9

[M+H-H2O]+

397.310660

201.4

[M+HCOO]-

459.311601

217.5

[M+CH3COO]-

473.327251

228.6

[M+Na-2H]-

435.288066

199.4

[M]+

414.31285142

206.1

[M]-

414.31394858

206.1

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

Chembl456294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe