CID 50986127

Dtxsid80679031

Structural Information

Molecular Formula
C31H52O2
SMILES
C[C@H](CCC(=C)C(C)C)C1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C
InChI
InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23?,24?,25?,26+,27+,28-,29+,30?,31?/m1/s1
InChIKey
FQXKPPBUTHZNET-PJGVALEYSA-N
Compound name
(6S,7R,12S,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

5
Patents

456.39673 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.40401 210.4
[M+Na]+ 479.38595 217.7
[M+NH4]+ 474.43055 225.4
[M+K]+ 495.35989 205.9
[M-H]- 455.38945 219.6
[M+Na-2H]- 477.37140 216.1
[M]+ 456.39618 215.9
[M]- 456.39728 215.9
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.