CID 9547285

(5z,7e)-(1s,3r)-1,3-dihydroxy-25-homo-9,10-seco-5,7,10(19)-cholatrien-25-oic acid

Structural Information

Molecular Formula
C25H38O4
SMILES
C[C@H](CCCC(=O)O)[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/C25H38O4/c1-16(6-4-8-24(28)29)21-11-12-22-18(7-5-13-25(21,22)3)9-10-19-14-20(26)15-23(27)17(19)2/h9-10,16,20-23,26-27H,2,4-8,11-15H2,1,3H3,(H,28,29)/b18-9+,19-10-/t16-,20-,21-,22+,23+,25-/m1/s1
InChIKey
FMONOGKOJOGACR-LIWPMISOSA-N
Compound name
(5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.277 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 203.2
[M+Na]+ 425.26622 203.8
[M-H]- 401.26972 204.0
[M+NH4]+ 420.31082 216.7
[M+K]+ 441.24016 197.1
[M+H-H2O]+ 385.27426 198.1
[M+HCOO]- 447.27520 208.8
[M+CH3COO]- 461.29085 219.5
[M+Na-2H]- 423.25167 194.0
[M]+ 402.27645 193.9
[M]- 402.27755 193.9
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.