CID 118701775

Homoavicholic acid

Structural Information

Molecular Formula
C25H42O5
SMILES
C[C@H](CCCC(=O)O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17+,18+,19-,20-,22-,23+,24+,25+/m1/s1
InChIKey
NKSUISQSQREBOX-UKYLPQCDSA-N
Compound name
(5R)-5-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.30322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.31050 206.7
[M+Na]+ 445.29244 207.9
[M-H]- 421.29594 204.5
[M+NH4]+ 440.33704 222.8
[M+K]+ 461.26638 202.5
[M+H-H2O]+ 405.30048 202.7
[M+HCOO]- 467.30142 206.3
[M+CH3COO]- 481.31707 224.3
[M+Na-2H]- 443.27789 200.6
[M]+ 422.30267 198.9
[M]- 422.30377 198.9
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.