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
(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]+ 457.36763 220.9
[M+Na]+ 479.34957 220.8
[M-H]- 455.35307 221.3
[M+NH4]+ 474.39417 232.6
[M+K]+ 495.32351 212.9
[M+H-H2O]+ 439.35761 215.5
[M+HCOO]- 501.35855 225.4
[M+CH3COO]- 515.37420 231.7
[M+Na-2H]- 477.33502 212.4
[M]+ 456.35980 214.2
[M]- 456.36090 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.