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]+ 435.34688 213.8
[M+Na]+ 457.32882 213.1
[M-H]- 433.33232 212.9
[M+NH4]+ 452.37342 225.6
[M+K]+ 473.30276 206.6
[M+H-H2O]+ 417.33686 209.2
[M+HCOO]- 479.33780 216.3
[M+CH3COO]- 493.35345 224.1
[M+Na-2H]- 455.31427 205.8
[M]+ 434.33905 205.1
[M]- 434.34015 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.