CID 14283090

Aplysterol

Structural Information

Molecular Formula
C29H50O
SMILES
CC[C@H](C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C29H50O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1
InChIKey
KBCUEZZDVQYXRC-VMQVIPOFSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-5,6-dimethyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.38617 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.39345 213.8
[M+Na]+ 437.37539 213.6
[M-H]- 413.37889 214.7
[M+NH4]+ 432.41999 232.0
[M+K]+ 453.34933 207.2
[M+H-H2O]+ 397.38343 207.1
[M+HCOO]- 459.38437 216.2
[M+CH3COO]- 473.40002 232.0
[M+Na-2H]- 435.36084 205.6
[M]+ 414.38562 206.6
[M]- 414.38672 206.6
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.