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]+ 549.196676 223.9
[M+Na]+ 571.178618 224.4
[M-H]- 547.182124 225.6
[M+NH4]+ 566.223223 222.3
[M+K]+ 587.152558 225.0
[M+H-H2O]+ 531.186660 214.0
[M+HCOO]- 593.187601 230.0
[M+CH3COO]- 607.203251 243.8
[M+Na-2H]- 569.164066 216.2
[M]+ 548.18885142 226.9
[M]- 548.18994858 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.