CID 6321371

Stigmast-25-en-3beta-ol

Structural Information

Molecular Formula
C29H50O
SMILES
CC[C@H](CC[C@@H](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)C(=C)C
InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(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/h20-27,30H,2,7-18H2,1,3-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
KLBGJWZOEBVXJL-HRJGVYIJSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-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
2
Annotation Hits

0
References

0
Patents

414.38617 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.39345 213.6
[M+Na]+ 437.37539 212.7
[M-H]- 413.37889 214.0
[M+NH4]+ 432.41999 231.6
[M+K]+ 453.34933 205.9
[M+H-H2O]+ 397.38343 207.1
[M+HCOO]- 459.38437 214.7
[M+CH3COO]- 473.40002 231.8
[M+Na-2H]- 435.36084 204.5
[M]+ 414.38562 204.2
[M]- 414.38672 204.2
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.