CID 52931361

23-methylene-24-methylcholestanol

Structural Information

Molecular Formula
C29H50O
SMILES
C[C@H](CC(=C)C(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C29H50O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h18,20-27,30H,3,8-17H2,1-2,4-7H3/t20-,21?,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
MWHOVZWWDCJZFC-OCTCCMJISA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dimethyl-4-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.393446 212.9
[M+Na]+ 437.375388 211.7
[M-H]- 413.378894 213.3
[M+NH4]+ 432.419993 230.8
[M+K]+ 453.349328 205.5
[M+H-H2O]+ 397.383430 206.9
[M+HCOO]- 459.384371 213.0
[M+CH3COO]- 473.400021 232.7
[M+Na-2H]- 435.360836 202.8
[M]+ 414.38562142 202.9
[M]- 414.38671858 202.9
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.