CID 163152134

(1r,3as,4s,7ar)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2r)-6-methylhept-5-en-2-yl]-2,3,3a,4,6,7-hexahydro-1h-inden-5-one

Structural Information

Molecular Formula
C27H40O2
SMILES
CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)CCC=C(C)C
InChI
InChI=1S/C27H40O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h7,9,11,17,20,23-25,28H,6,8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1
InChIKey
NSRQXXXICUOUKP-DLBXBJKMSA-N
Compound name
(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.30283 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.31011 203.8
[M+Na]+ 419.29205 207.0
[M-H]- 395.29555 208.3
[M+NH4]+ 414.33665 219.4
[M+K]+ 435.26599 200.7
[M+H-H2O]+ 379.30009 197.3
[M+HCOO]- 441.30103 215.5
[M+CH3COO]- 455.31668 226.2
[M+Na-2H]- 417.27750 196.5
[M]+ 396.30228 201.6
[M]- 396.30338 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.