CID 9547587

(5z,7e)-(1s,3r)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatrien-22-yne-1,3,25-triol

Structural Information

Molecular Formula
C31H48O3
SMILES
CCC(CC)(CCCC#C[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C31H48O3/c1-6-31(34,7-2)19-10-8-9-12-22(3)27-16-17-28-24(13-11-18-30(27,28)5)14-15-25-20-26(32)21-29(33)23(25)4/h14-15,22,26-29,32-34H,4,6-8,10-11,13,16-21H2,1-3,5H3/b24-14+,25-15-/t22-,26-,27-,28+,29+,30-/m1/s1
InChIKey
YRVALTBWWFWRPL-VJJGHVCOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-8-ethyl-8-hydroxydec-3-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.36035 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 225.7
[M+Na]+ 491.34957 229.4
[M-H]- 467.35307 225.1
[M+NH4]+ 486.39417 235.9
[M+K]+ 507.32351 216.9
[M+H-H2O]+ 451.35761 215.2
[M+HCOO]- 513.35855 225.2
[M+CH3COO]- 527.37420 234.9
[M+Na-2H]- 489.33502 215.9
[M]+ 468.35980 212.8
[M]- 468.36090 212.8
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.