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

1
Patents

414.38617 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.393446 213.6
[M+Na]+ 437.375388 212.7
[M-H]- 413.378894 214.0
[M+NH4]+ 432.419993 231.6
[M+K]+ 453.349328 205.9
[M+H-H2O]+ 397.383430 207.1
[M+HCOO]- 459.384371 214.7
[M+CH3COO]- 473.400021 231.8
[M+Na-2H]- 435.360836 204.5
[M]+ 414.38562142 204.2
[M]- 414.38671858 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

patents stripe