CID 9547675

(5z,7e)-(1s,3s)-1-hydroxymethyl-26,27-dimethyl-9,10-seco-5,7,10(19),16-cholestatetraene-3,25-diol

Structural Information

Molecular Formula
C30H48O3
SMILES
CCC(CC)(CCC[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)CO)O)C)O
InChI
InChI=1S/C30H48O3/c1-6-30(33,7-2)17-8-10-21(3)27-14-15-28-23(11-9-16-29(27,28)5)12-13-24-18-26(32)19-25(20-31)22(24)4/h12-14,21,25-26,28,31-33H,4,6-11,15-20H2,1-3,5H3/b23-12+,24-13-/t21-,25-,26-,28+,29-/m1/s1
InChIKey
SJYYYLWRBNUXAW-XLFNBUTHSA-N
Compound name
cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 220.9
[M+Na]+ 479.349568 220.8
[M-H]- 455.353074 221.3
[M+NH4]+ 474.394173 232.6
[M+K]+ 495.323508 212.9
[M+H-H2O]+ 439.357610 215.5
[M+HCOO]- 501.358551 225.4
[M+CH3COO]- 515.374201 231.7
[M+Na-2H]- 477.335016 212.4
[M]+ 456.35980142 214.2
[M]- 456.36089858 214.2
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.