CID 168007676

14-demethyleburicol

Structural Information

Molecular Formula
C30H48O
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
InChI
InChI=1S/C30H48O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h13,19,21,23,26-27,31H,3,9-12,14-18H2,1-2,4-8H3/t21-,23-,26+,27+,29-,30-/m1/s1
InChIKey
XMPNQYNQWPJRDZ-LQDFGTQMSA-N
Compound name
(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.3705 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 212.1
[M+Na]+ 447.35972 219.7
[M+NH4]+ 442.40432 224.7
[M+K]+ 463.33366 208.1
[M-H]- 423.36322 214.3
[M+Na-2H]- 445.34517 213.6
[M]+ 424.36995 214.2
[M]- 424.37105 214.2
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.