CID 6476980

3,12-dicaffeoyl-7-deoxycholic acid

Structural Information

Molecular Formula
C42H52O10
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C
InChI
InChI=1S/C42H52O10/c1-24(4-15-38(47)48)30-11-12-31-29-10-9-27-22-28(51-39(49)16-7-25-5-13-33(43)35(45)20-25)18-19-41(27,2)32(29)23-37(42(30,31)3)52-40(50)17-8-26-6-14-34(44)36(46)21-26/h5-8,13-14,16-17,20-21,24,27-32,37,43-46H,4,9-12,15,18-19,22-23H2,1-3H3,(H,47,48)/b16-7+,17-8+/t24-,27-,28-,29+,30-,31+,32+,37+,41+,42-/m1/s1
InChIKey
OPPXUUPVPNHUSC-VYDCFBNQSA-N
Compound name
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.356 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.36328 267.1
[M+Na]+ 739.34522 263.2
[M-H]- 715.34872 268.2
[M+NH4]+ 734.38982 268.4
[M+K]+ 755.31916 260.5
[M+H-H2O]+ 699.35326 259.4
[M+HCOO]- 761.35420 260.9
[M+CH3COO]- 775.36985 277.0
[M+Na-2H]- 737.33067 256.1
[M]+ 716.35545 262.3
[M]- 716.35655 262.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.