CID 70700418

32451-88-0

Structural Information

Molecular Formula
C27H28O10
SMILES
C[C@@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)CC(=O)C=CC3=CC(=C(C=C3)O)O)O)C(=O)O
InChI
InChI=1S/C27H28O10/c1-27(26(35)36)13-23(33)18(12-17(28)6-2-15-3-7-19(29)21(31)10-15)24(14-27)37-25(34)9-5-16-4-8-20(30)22(32)11-16/h2-11,18,23-24,29-33H,12-14H2,1H3,(H,35,36)/t18-,23+,24+,27-/m0/s1
InChIKey
VQOCGEDVOQRNED-ZSNSBKFGSA-N
Compound name
(1S,3R,4S,5R)-4-[4-(3,4-dihydroxyphenyl)-2-oxobut-3-enyl]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-1-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.1683 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.17558 216.7
[M+Na]+ 535.15752 218.9
[M-H]- 511.16102 217.8
[M+NH4]+ 530.20212 220.0
[M+K]+ 551.13146 215.8
[M+H-H2O]+ 495.16556 208.9
[M+HCOO]- 557.16650 223.9
[M+CH3COO]- 571.18215 233.8
[M+Na-2H]- 533.14297 210.0
[M]+ 512.16775 214.8
[M]- 512.16885 214.8
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.