CID 6476981

3,7,12-tricaffeoylcholic acid

Structural Information

Molecular Formula
C51H58O14
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[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)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)C
InChI
InChI=1S/C51H58O14/c1-28(4-16-45(58)59)34-11-12-35-49-36(27-44(51(34,35)3)65-48(62)19-10-31-7-15-39(54)42(57)24-31)50(2)21-20-33(63-46(60)17-8-29-5-13-37(52)40(55)22-29)25-32(50)26-43(49)64-47(61)18-9-30-6-14-38(53)41(56)23-30/h5-10,13-15,17-19,22-24,28,32-36,43-44,49,52-57H,4,11-12,16,20-21,25-27H2,1-3H3,(H,58,59)/b17-8+,18-9+,19-10+/t28-,32+,33-,34-,35+,36+,43-,44+,49+,50+,51-/m1/s1
InChIKey
IVYNKQOIDZJJMP-RSOPDRIDSA-N
Compound name
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[(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

894.3826 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.38988 285.8
[M+Na]+ 917.37182 291.6
[M-H]- 893.37532 288.3
[M+NH4]+ 912.41642 288.8
[M+K]+ 933.34576 282.0
[M+H-H2O]+ 877.37986 267.4
[M+HCOO]- 939.38080 289.6
[M+CH3COO]- 953.39645 292.3
[M+Na-2H]- 915.35727 306.0
[M]+ 894.38205 306.3
[M]- 894.38315 306.3
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.