CID 24779651

Eb 1213

Structural Information

Molecular Formula
C31H44O4
SMILES
C[C@H](COC1=CC=CC(=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C31H44O4/c1-20(19-35-26-10-6-9-24(17-26)30(3,4)34)27-13-14-28-22(8-7-15-31(27,28)5)11-12-23-16-25(32)18-29(33)21(23)2/h6,9-12,17,20,25,27-29,32-34H,2,7-8,13-16,18-19H2,1,3-5H3/b22-11+,23-12-/t20-,25-,27-,28+,29+,31-/m1/s1
InChIKey
VGFVBXSHQJLSKO-FNHUCILJSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

480.32397 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.33125 223.1
[M+Na]+ 503.31319 223.3
[M-H]- 479.31669 227.0
[M+NH4]+ 498.35779 233.1
[M+K]+ 519.28713 216.1
[M+H-H2O]+ 463.32123 216.4
[M+HCOO]- 525.32217 227.2
[M+CH3COO]- 539.33782 234.9
[M+Na-2H]- 501.29864 214.8
[M]+ 480.32342 214.6
[M]- 480.32452 214.6
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.