CID 9547618

(5z,7e)-(1s,3r,20r)-26,27-dimethyl-24a,24b,24c-trihomo-9,10-seco-5,7,10(19)-cholestatrien-22-yne-1,3,25-triol

Structural Information

Molecular Formula
C32H50O3
SMILES
CCC(CC)(CCCCC#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/C32H50O3/c1-6-32(35,7-2)20-11-9-8-10-13-23(3)28-17-18-29-25(14-12-19-31(28,29)5)15-16-26-21-27(33)22-30(34)24(26)4/h15-16,23,27-30,33-35H,4,6-9,11-12,14,17-22H2,1-3,5H3/b25-15+,26-16-/t23-,27+,28+,29-,30-,31+/m0/s1
InChIKey
LZGFBUOYACLMKX-HTPMONNOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-9-ethyl-9-hydroxyundec-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

482.376 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.38328 229.3
[M+Na]+ 505.36522 232.5
[M-H]- 481.36872 228.4
[M+NH4]+ 500.40982 238.9
[M+K]+ 521.33916 219.9
[M+H-H2O]+ 465.37326 218.6
[M+HCOO]- 527.37420 228.4
[M+CH3COO]- 541.38985 237.5
[M+Na-2H]- 503.35067 219.1
[M]+ 482.37545 216.7
[M]- 482.37655 216.7
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.