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 206.9
[M+Na]+ 423.32336 208.1
[M-H]- 399.32686 209.3
[M+NH4]+ 418.36796 221.5
[M+K]+ 439.29730 201.8
[M+H-H2O]+ 383.33140 201.0
[M+HCOO]- 445.33234 214.9
[M+CH3COO]- 459.34799 223.3
[M+Na-2H]- 421.30881 201.2
[M]+ 400.33359 201.9
[M]- 400.33469 201.9
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.