CID 9547398

Chembl456294

Structural Information

Molecular Formula
C27H42O3
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

compound 2d structure
1
Annotation Hits

2
References

0
Patents

414.3134 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 207.4
[M+Na]+ 437.30262 210.5
[M-H]- 413.30612 210.8
[M+NH4]+ 432.34722 221.8
[M+K]+ 453.27656 204.9
[M+H-H2O]+ 397.31066 201.4
[M+HCOO]- 459.31160 217.5
[M+CH3COO]- 473.32725 228.6
[M+Na-2H]- 435.28807 199.4
[M]+ 414.31285 206.1
[M]- 414.31395 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.