CID 101909953

Chembl4864286

Structural Information

Molecular Formula
C28H42O3
SMILES
CC1=C(C=C(C=C1)O)CC[C@]2([C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)/C=C/[C@@H](C)C(C)C)O
InChI
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-21(5)24-11-12-25-27(24,6)15-14-26(30)28(25,31)16-13-22-17-23(29)10-9-20(22)4/h7-10,17-19,21,24-25,29,31H,11-16H2,1-6H3/b8-7+/t19-,21-,24-,25-,27-,28-/m1/s1
InChIKey
DPQQOECPPOCBKY-UOWGHUFNSA-N
Compound name
(1R,3aR,4R,7aR)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.3134 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 208.9
[M+Na]+ 449.30262 212.0
[M-H]- 425.30612 212.2
[M+NH4]+ 444.34722 224.6
[M+K]+ 465.27656 206.3
[M+H-H2O]+ 409.31066 203.7
[M+HCOO]- 471.31160 218.0
[M+CH3COO]- 485.32725 229.4
[M+Na-2H]- 447.28807 201.4
[M]+ 426.31285 206.7
[M]- 426.31395 206.7
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.