CID 52931341

4alpha,14alpha-dimethyl-5alpha-cholest-9(11)-en-3beta-ol

Structural Information

Molecular Formula
C29H50O
SMILES
C[C@H]1[C@@H]2CCC3C(=CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCCC(C)C)C)C)[C@]2(CC[C@@H]1O)C
InChI
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h14,19-23,25-26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23+,25?,26+,27+,28-,29+/m1/s1
InChIKey
SZCKXGWHINUNKB-HFLFDJIOSA-N
Compound name
(3S,4S,5S,10S,13R,14S,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[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]+ 415.393446 211.2
[M+Na]+ 437.375388 213.5
[M-H]- 413.378894 212.8
[M+NH4]+ 432.419993 231.8
[M+K]+ 453.349328 206.7
[M+H-H2O]+ 397.383430 204.8
[M+HCOO]- 459.384371 214.7
[M+CH3COO]- 473.400021 232.0
[M+Na-2H]- 435.360836 204.9
[M]+ 414.38562142 205.5
[M]- 414.38671858 205.5
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.