CID 9547599

(5z,7e)-(1s,3r)-26,27-diethyl-20,21-methano-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C31H50O4
SMILES
CCCC(CCC)(COCC1(CC1)[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)O
InChI
InChI=1S/C31H50O4/c1-5-13-31(34,14-6-2)21-35-20-30(16-17-30)28-12-11-26-23(8-7-15-29(26,28)4)9-10-24-18-25(32)19-27(33)22(24)3/h9-10,25-28,32-34H,3,5-8,11-21H2,1-2,4H3/b23-9+,24-10-/t25-,26+,27+,28+,29+/m1/s1
InChIKey
ZUWRWBTZIVBXBO-PYRFWCTISA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[1-[(2-hydroxy-2-propylpentoxy)methyl]cyclopropyl]-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

3
Patents

486.3709 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 217.3
[M+Na]+ 509.36012 218.7
[M-H]- 485.36362 221.0
[M+NH4]+ 504.40472 224.9
[M+K]+ 525.33406 211.8
[M+H-H2O]+ 469.36816 213.3
[M+HCOO]- 531.36910 221.0
[M+CH3COO]- 545.38475 235.4
[M+Na-2H]- 507.34557 211.6
[M]+ 486.37035 214.2
[M]- 486.37145 214.2
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

patents stripe