CID 9547684

(5z,7e)-(1s,3r)-18-[m-(1-hydroxy-1-methylethyl)-benzyloxy]-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C32H46O4
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)COCC4=CC(=CC=C4)C(C)(C)O
InChI
InChI=1S/C32H46O4/c1-21(2)28-13-14-29-24(11-12-25-17-27(33)18-30(34)22(25)3)9-7-15-32(28,29)20-36-19-23-8-6-10-26(16-23)31(4,5)35/h6,8,10-12,16,21,27-30,33-35H,3,7,9,13-15,17-20H2,1-2,4-5H3/b24-11+,25-12-/t27-,28-,29+,30+,32+/m1/s1
InChIKey
DCJPEAWYVMNRFH-MQWPUCTCSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-[[3-(2-hydroxypropan-2-yl)phenyl]methoxymethyl]-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

494.3396 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.34688 227.2
[M+Na]+ 517.32882 227.0
[M-H]- 493.33232 230.9
[M+NH4]+ 512.37342 236.7
[M+K]+ 533.30276 219.7
[M+H-H2O]+ 477.33686 220.4
[M+HCOO]- 539.33780 231.0
[M+CH3COO]- 553.35345 237.8
[M+Na-2H]- 515.31427 218.4
[M]+ 494.33905 219.0
[M]- 494.34015 219.0
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