CID 9547516

(5z,7e)-(1s,3r)-26,27-ethano-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](CCCC1(CCCC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C29H46O3/c1-20(8-6-17-29(32)15-4-5-16-29)25-12-13-26-22(9-7-14-28(25,26)3)10-11-23-18-24(30)19-27(31)21(23)2/h10-11,20,24-27,30-32H,2,4-9,12-19H2,1,3H3/b22-10+,23-11-/t20-,24-,25-,26+,27+,28-/m1/s1
InChIKey
RYXPWQZXOPPLEF-OXZNTLLFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-(1-hydroxycyclopentyl)pentan-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

0
Patents

442.3447 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 217.8
[M+Na]+ 465.33392 217.1
[M-H]- 441.33742 221.2
[M+NH4]+ 460.37852 233.0
[M+K]+ 481.30786 208.8
[M+H-H2O]+ 425.34196 212.5
[M+HCOO]- 487.34290 222.0
[M+CH3COO]- 501.35855 225.2
[M+Na-2H]- 463.31937 206.3
[M]+ 442.34415 205.5
[M]- 442.34525 205.5
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.