CID 9547477

(5z,7e)-3,3-dimethyl-a-homo-2,4-dioxa-9,10-seco-5,7,10(19)-cholestatrien-25-ol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\COC(OCC3=C)(C)C)C
InChI
InChI=1S/C28H46O3/c1-20(10-8-16-26(3,4)29)24-14-15-25-22(11-9-17-28(24,25)7)12-13-23-19-31-27(5,6)30-18-21(23)2/h12-13,20,24-25,29H,2,8-11,14-19H2,1,3-7H3/b22-12+,23-13-/t20-,24-,25+,28-/m1/s1
InChIKey
XSVRHFNOMVFELF-QMERLUNWSA-N
Compound name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-(2,2-dimethyl-6-methylidene-1,3-dioxepan-5-ylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3447 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 206.1
[M+Na]+ 453.33392 206.0
[M-H]- 429.33742 211.6
[M+NH4]+ 448.37852 218.3
[M+K]+ 469.30786 204.7
[M+H-H2O]+ 413.34196 201.5
[M+HCOO]- 475.34290 211.2
[M+CH3COO]- 489.35855 228.4
[M+Na-2H]- 451.31937 201.9
[M]+ 430.34415 199.0
[M]- 430.34525 199.0
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.