CID 5283798

(5z,7e)-(1s,3r,10s)-9,10-seco-5,7-cholestadiene-1,3,19,25-tetrol

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H]([C@@H]3CO)O)O)C
InChI
InChI=1S/C27H46O4/c1-18(7-5-13-26(2,3)31)23-11-12-24-19(8-6-14-27(23,24)4)9-10-20-15-21(29)16-25(30)22(20)17-28/h9-10,18,21-25,28-31H,5-8,11-17H2,1-4H3/b19-9+,20-10-/t18-,21-,22-,23-,24+,25+,27-/m1/s1
InChIKey
KKAALNBFVRKMCT-BEGWSANGSA-N
Compound name
(1R,3S,4S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-(hydroxymethyl)cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.346876 213.8
[M+Na]+ 457.328818 213.1
[M-H]- 433.332324 212.9
[M+NH4]+ 452.373423 225.6
[M+K]+ 473.302758 206.6
[M+H-H2O]+ 417.336860 209.2
[M+HCOO]- 479.337801 216.3
[M+CH3COO]- 493.353451 224.1
[M+Na-2H]- 455.314266 205.8
[M]+ 434.33905142 205.1
[M]- 434.34014858 205.1
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.