CID 101909950

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

Structural Information

Molecular Formula
C28H44O4
SMILES
CC1=C(C=C(C=C1)O)CC[C@@]2([C@@H](CC[C@]3([C@H]2[C@@H](C[C@@H]3[C@H](C)CCC(=C)C(C)C)O)C)O)O
InChI
InChI=1S/C28H44O4/c1-17(2)18(3)7-8-20(5)23-16-24(30)26-27(23,6)13-12-25(31)28(26,32)14-11-21-15-22(29)10-9-19(21)4/h9-10,15,17,20,23-26,29-32H,3,7-8,11-14,16H2,1-2,4-6H3/t20-,23-,24-,25-,26-,27-,28+/m1/s1
InChIKey
VKIMNJMOHYYXIO-MNJLIPDNSA-N
Compound name
(1R,3R,3aR,6R,7R,7aS)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-indene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 212.8
[M+Na]+ 467.31319 215.3
[M-H]- 443.31669 213.6
[M+NH4]+ 462.35779 226.5
[M+K]+ 483.28713 209.8
[M+H-H2O]+ 427.32123 208.6
[M+HCOO]- 489.32217 218.7
[M+CH3COO]- 503.33782 230.0
[M+Na-2H]- 465.29864 204.4
[M]+ 444.32342 209.8
[M]- 444.32452 209.8
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.