CID 5283681

(5z,7e)-(1s,3r)-9,10-seco-5,7,10(19),24-cholestatetraene-1,3-diol

Structural Information

Molecular Formula
C27H42O2
SMILES
C[C@H](CCC=C(C)C)[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/C27H42O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h8,11-12,19,23-26,28-29H,4,6-7,9-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey
NKUWZTDZPOACGI-AVJTYSNKSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-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

0
Patents

398.31848 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 205.9
[M+Na]+ 421.30770 206.5
[M-H]- 397.31120 207.8
[M+NH4]+ 416.35230 220.5
[M+K]+ 437.28164 198.6
[M+H-H2O]+ 381.31574 200.3
[M+HCOO]- 443.31668 212.1
[M+CH3COO]- 457.33233 222.5
[M+Na-2H]- 419.29315 195.5
[M]+ 398.31793 196.0
[M]- 398.31903 196.0
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.