CID 154699819

Ns00117920

Structural Information

Molecular Formula
C27H32O12
SMILES
COC1=C(C=CC(=C1)CCC(=O)C=C(CCC2=CC(=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O)O
InChI
InChI=1S/C27H32O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-13,22-25,27,29-33H,3-4,7-8H2,1-2H3,(H,34,35)/t22-,23-,24+,25-,27?/m0/s1
InChIKey
IENYBFGBLPXEGE-XOEMIVIESA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

548.1894 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.19668 223.9
[M+Na]+ 571.17862 224.4
[M-H]- 547.18212 225.6
[M+NH4]+ 566.22322 222.3
[M+K]+ 587.15256 225.0
[M+H-H2O]+ 531.18666 214.0
[M+HCOO]- 593.18760 230.0
[M+CH3COO]- 607.20325 243.8
[M+Na-2H]- 569.16407 216.2
[M]+ 548.18885 226.9
[M]- 548.18995 226.9
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.