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 212.4
[M+Na]+ 479.38595 215.3
[M-H]- 455.38945 214.6
[M+NH4]+ 474.43055 228.9
[M+K]+ 495.35989 211.3
[M+H-H2O]+ 439.39399 208.7
[M+HCOO]- 501.39493 210.4
[M+CH3COO]- 515.41058 237.0
[M+Na-2H]- 477.37140 207.5
[M]+ 456.39618 210.1
[M]- 456.39728 210.1
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.