CID 101909946

(1r,3ar,4r,5r,7ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-indene-4,5-diol

Structural Information

Molecular Formula
C29H48O3
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]([C@]2(CCC3=C(C=CC(=C3)O)C)O)O)C)C(C)C
InChI
InChI=1S/C29H48O3/c1-7-22(19(2)3)10-8-21(5)25-12-13-26-28(25,6)16-15-27(31)29(26,32)17-14-23-18-24(30)11-9-20(23)4/h9,11,18-19,21-22,25-27,30-32H,7-8,10,12-17H2,1-6H3/t21-,22-,25-,26-,27-,28-,29-/m1/s1
InChIKey
VUUNZLAMQXIGII-HYFHUQNUSA-N
Compound name
(1R,3aR,4R,5R,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.36035 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 216.3
[M+Na]+ 467.34957 217.8
[M-H]- 443.35307 217.8
[M+NH4]+ 462.39417 230.6
[M+K]+ 483.32351 212.4
[M+H-H2O]+ 427.35761 211.1
[M+HCOO]- 489.35855 223.1
[M+CH3COO]- 503.37420 232.1
[M+Na-2H]- 465.33502 207.8
[M]+ 444.35980 214.1
[M]- 444.36090 214.1
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.