CID 101909945

Chembl4856365

Structural Information

Molecular Formula
C28H44O3
SMILES
CC1=C(C=C(C=C1)O)CC[C@]2([C@@H]3CC[C@@H]([C@]3(CC[C@H]2O)C)[C@H](C)CCC(=C)C(C)C)O
InChI
InChI=1S/C28H44O3/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/h9-10,17-18,21,24-26,29-31H,3,7-8,11-16H2,1-2,4-6H3/t21-,24-,25-,26-,27-,28-/m1/s1
InChIKey
ZADCNBAPSYALRM-XRYNPFBCSA-N
Compound name
(1R,3aR,4R,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.32904 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 210.7
[M+Na]+ 451.31826 212.9
[M-H]- 427.32176 212.5
[M+NH4]+ 446.36286 225.5
[M+K]+ 467.29220 207.1
[M+H-H2O]+ 411.32630 205.7
[M+HCOO]- 473.32724 218.0
[M+CH3COO]- 487.34289 228.5
[M+Na-2H]- 449.30371 202.8
[M]+ 428.32849 207.4
[M]- 428.32959 207.4
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.