CID 101909947

(1r,3ar,4r,5r,7ar)-1-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-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
C29H46O3
SMILES
CC[C@H](/C=C/[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/C29H46O3/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/h8-11,18-19,21-22,25-27,30-32H,7,12-17H2,1-6H3/b10-8+/t21-,22-,25-,26-,27-,28-,29-/m1/s1
InChIKey
RWVJRNSGXNDVQD-QBLSYRIHSA-N
Compound name
(1R,3aR,4R,5R,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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

442.3447 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 215.3
[M+Na]+ 465.33392 217.1
[M-H]- 441.33742 216.9
[M+NH4]+ 460.37852 229.6
[M+K]+ 481.30786 211.2
[M+H-H2O]+ 425.34196 210.2
[M+HCOO]- 487.34290 222.2
[M+CH3COO]- 501.35855 230.8
[M+Na-2H]- 463.31937 206.8
[M]+ 442.34415 212.2
[M]- 442.34525 212.2
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.