CID 5283699

(5z,7e,22e)-(3s,24r)-9,10-seco-5,7,10(19),22-cholestatetraene-3,24,25-triol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](/C=C/[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-25,28-30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
InChIKey
NQYKUNLOUXZDEN-IYPBAUNVSA-N
Compound name
(E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-ene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

414.3134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.320676 208.5
[M+Na]+ 437.302618 208.0
[M-H]- 413.306124 208.8
[M+NH4]+ 432.347223 221.4
[M+K]+ 453.276558 200.8
[M+H-H2O]+ 397.310660 203.9
[M+HCOO]- 459.311601 211.8
[M+CH3COO]- 473.327251 221.5
[M+Na-2H]- 435.288066 200.0
[M]+ 414.31285142 197.5
[M]- 414.31394858 197.5
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.