CID 489920

Dtxsid10963596

Structural Information

Molecular Formula
C31H52O3
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)CO)C)C)(C)C)O
InChI
InChI=1S/C31H52O3/c1-26(2)14-15-31(19-33)20(18-32)16-30(7)21(22(31)17-26)8-9-24-28(5)12-11-25(34)27(3,4)23(28)10-13-29(24,30)6/h8,20,22-25,32-34H,9-19H2,1-7H3/t20-,22+,23+,24-,25+,28+,29-,30-,31+/m1/s1
InChIKey
NGJUAJNTJXNCFH-VUTUYJMDSA-N
Compound name
(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-bis(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

472.39163 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.39891 217.9
[M+Na]+ 495.38085 223.1
[M-H]- 471.38435 217.7
[M+NH4]+ 490.42545 239.4
[M+K]+ 511.35479 216.3
[M+H-H2O]+ 455.38889 208.4
[M+HCOO]- 517.38983 214.3
[M+CH3COO]- 531.40548 221.9
[M+Na-2H]- 493.36630 217.4
[M]+ 472.39108 210.6
[M]- 472.39218 210.6
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.