CID 131752884

3-trans-caffeoyltormentic acid

Structural Information

Molecular Formula
C39H54O8
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)C)C)C2C1(C)O)C)C(=O)O
InChI
InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+
InChIKey
MFPIVTNHMCQSEM-UKTHLTGXSA-N
Compound name
10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

650.3819 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.38918 252.5
[M+Na]+ 673.37112 256.0
[M-H]- 649.37462 251.7
[M+NH4]+ 668.41572 264.7
[M+K]+ 689.34506 252.7
[M+H-H2O]+ 633.37916 243.2
[M+HCOO]- 695.38010 243.2
[M+CH3COO]- 709.39575 266.4
[M+Na-2H]- 671.35657 249.8
[M]+ 650.38135 248.0
[M]- 650.38245 248.0
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.