CID 9547568

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

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@H](CCCCCCC(C)(C)O)[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
InChI
InChI=1S/C30H50O3/c1-21(11-8-6-7-9-17-29(3,4)33)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h13-14,21,25-28,31-33H,2,6-12,15-20H2,1,3-5H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,30-/m1/s1
InChIKey
MLLRCQVZBGUACG-JJADZVGUSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-9-hydroxy-9-methyldecan-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

1
Patents

458.376 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 222.0
[M+Na]+ 481.36522 220.9
[M-H]- 457.36872 221.9
[M+NH4]+ 476.40982 233.5
[M+K]+ 497.33916 213.2
[M+H-H2O]+ 441.37326 216.8
[M+HCOO]- 503.37420 225.0
[M+CH3COO]- 517.38985 232.1
[M+Na-2H]- 479.35067 212.6
[M]+ 458.37545 213.9
[M]- 458.37655 213.9
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