CID 5470295

Nsc699170

Structural Information

Molecular Formula
C21H20O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C21H20O8/c22-16-6-2-14(12-18(16)24)4-8-20(26)28-10-1-11-29-21(27)9-5-15-3-7-17(23)19(25)13-15/h2-9,12-13,22-25H,1,10-11H2/b8-4+,9-5+
InChIKey
QUBPJJHCAOTXEB-KBXRYBNXSA-N
Compound name
3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

400.1158 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12308 191.3
[M+Na]+ 423.10502 196.1
[M-H]- 399.10852 192.4
[M+NH4]+ 418.14962 199.1
[M+K]+ 439.07896 191.8
[M+H-H2O]+ 383.11306 182.9
[M+HCOO]- 445.11400 207.3
[M+CH3COO]- 459.12965 212.0
[M+Na-2H]- 421.09047 189.1
[M]+ 400.11525 194.0
[M]- 400.11635 194.0
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.