CID 13916645

25(26)-dehydroaplysterol

Structural Information

Molecular Formula
C29H48O
SMILES
C/C=C(\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/C29H48O/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/h7,10,20-21,23-27,30H,8-9,11-18H2,1-6H3/b19-7+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
MMFZLVUIFVOBLE-NXCJKEPKSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethyloct-6-en-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

412.3705 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 212.6
[M+Na]+ 435.35972 212.7
[M-H]- 411.36322 213.5
[M+NH4]+ 430.40432 230.8
[M+K]+ 451.33366 205.8
[M+H-H2O]+ 395.36776 206.0
[M+HCOO]- 457.36870 215.3
[M+CH3COO]- 471.38435 230.7
[M+Na-2H]- 433.34517 204.4
[M]+ 412.36995 204.6
[M]- 412.37105 204.6
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.