CID 131751779

6-caffeoylsucrose

Structural Information

Molecular Formula
C21H28O14
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+
InChIKey
UZUDNVXQOKQTDO-DUXPYHPUSA-N
Compound name
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

504.14792 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.15520 210.1
[M+Na]+ 527.13714 212.4
[M-H]- 503.14064 205.9
[M+NH4]+ 522.18174 210.6
[M+K]+ 543.11108 212.1
[M+H-H2O]+ 487.14518 199.4
[M+HCOO]- 549.14612 213.0
[M+CH3COO]- 563.16177 227.6
[M+Na-2H]- 525.12259 228.7
[M]+ 504.14737 211.1
[M]- 504.14847 211.1
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.