CID 21769778

(1s,3r,4s,5r)-4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]-3,5-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C31H32O16
SMILES
CC(O)(CC(=O)OC1[C@@H](CC(C[C@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(O)C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CC(=O)O
InChI
InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)47-28-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)12-31(44,29(41)42)13-23(28)46-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22-,23-,28?,30?,31?/m1/s1
InChIKey
OOGPWQHGQYUIAW-KDGFOEJISA-N
Compound name
(3R,5R)-4-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.169 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.17628 222.6
[M+Na]+ 683.15822 226.2
[M-H]- 659.16172 223.4
[M+NH4]+ 678.20282 224.3
[M+K]+ 699.13216 214.8
[M+H-H2O]+ 643.16626 204.9
[M+HCOO]- 705.16720 226.5
[M+CH3COO]- 719.18285 257.6
[M+Na-2H]- 681.14367 245.7
[M]+ 660.16845 235.4
[M]- 660.16955 235.4
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.