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]+ 415.39345 212.9
[M+Na]+ 437.37539 211.7
[M-H]- 413.37889 213.3
[M+NH4]+ 432.41999 230.8
[M+K]+ 453.34933 205.5
[M+H-H2O]+ 397.38343 206.9
[M+HCOO]- 459.38437 213.0
[M+CH3COO]- 473.40002 232.7
[M+Na-2H]- 435.36084 202.8
[M]+ 414.38562 202.9
[M]- 414.38672 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.