CID 9547573

(5z,7e)-(1r,2r,3r)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C30H50O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C
InChI
InChI=1S/C30H50O4/c1-20(2)9-6-10-21(3)25-14-15-26-23(11-7-16-30(25,26)5)12-13-24-19-27(32)29(28(33)22(24)4)34-18-8-17-31/h12-13,20-21,25-29,31-33H,4,6-11,14-19H2,1-3,5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,30-/m1/s1
InChIKey
KTWULTSOHFXMKA-NHCCGPPUSA-N
Compound name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.3709 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.378176 224.8
[M+Na]+ 497.360118 223.7
[M-H]- 473.363624 224.8
[M+NH4]+ 492.404723 235.6
[M+K]+ 513.334058 216.7
[M+H-H2O]+ 457.368160 219.2
[M+HCOO]- 519.369101 228.4
[M+CH3COO]- 533.384751 236.1
[M+Na-2H]- 495.345566 212.6
[M]+ 474.37035142 218.3
[M]- 474.37144858 218.3
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.