CID 53477886

9,10-secocholesta-5(10),6,8-triene-3,25-diol

Structural Information

Molecular Formula
C27H44O2
SMILES
CC1=C(C(CCC1)O)/C=C/C2=CCC[C@]3(C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C
InChI
InChI=1S/C27H44O2/c1-19-9-6-12-25(28)22(19)14-13-21-11-8-18-27(5)23(15-16-24(21)27)20(2)10-7-17-26(3,4)29/h11,13-14,20,23-25,28-29H,6-10,12,15-18H2,1-5H3/b14-13+/t20-,23-,24?,25?,27-/m1/s1
InChIKey
REBCKWLPJGCBRY-GYDNJJFKSA-N
Compound name
2-[(E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-3-methylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.33414 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 205.1
[M+Na]+ 423.32336 212.5
[M+NH4]+ 418.36796 213.3
[M+K]+ 439.29730 205.4
[M-H]- 399.32686 207.0
[M+Na-2H]- 421.30881 206.8
[M]+ 400.33359 206.7
[M]- 400.33469 206.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.