CID 9547686

(5z,7e)-(1s,3r)-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C28H42O4
SMILES
CC(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)COCC#CC(C)(C)O
InChI
InChI=1S/C28H42O4/c1-19(2)24-11-12-25-21(9-10-22-16-23(29)17-26(30)20(22)3)8-6-14-28(24,25)18-32-15-7-13-27(4,5)31/h9-10,19,23-26,29-31H,3,6,8,11-12,14-18H2,1-2,4-5H3/b21-9+,22-10-/t23-,24-,25+,26+,28+/m1/s1
InChIKey
JZBYHWKQWSLBDQ-NBCLANQFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-[(4-hydroxy-4-methylpent-2-ynoxy)methyl]-1-propan-2-yl-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

1
Patents

442.30832 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.31560 217.0
[M+Na]+ 465.29754 221.7
[M-H]- 441.30104 216.9
[M+NH4]+ 460.34214 228.1
[M+K]+ 481.27148 210.6
[M+H-H2O]+ 425.30558 206.9
[M+HCOO]- 487.30652 217.6
[M+CH3COO]- 501.32217 229.0
[M+Na-2H]- 463.28299 208.9
[M]+ 442.30777 204.6
[M]- 442.30887 204.6
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

patents stripe