CID 157009941

Campest-7-en-beta-ol

Structural Information

Molecular Formula
C28H46O
SMILES
C[C@H](CC[C@@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-21,24-26H,7-9,11-17H2,1-6H3/t19-,20-,21?,24?,25?,26?,27+,28-/m1/s1
InChIKey
FFLCKIGPXUHXHP-HLCBHZKQSA-N
Compound name
(10S,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 207.7
[M+Na]+ 421.34408 208.6
[M-H]- 397.34758 210.2
[M+NH4]+ 416.38868 227.1
[M+K]+ 437.31802 202.6
[M+H-H2O]+ 381.35212 200.8
[M+HCOO]- 443.35306 212.2
[M+CH3COO]- 457.36871 230.8
[M+Na-2H]- 419.32953 200.3
[M]+ 398.35431 201.2
[M]- 398.35541 201.2
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.