CID 13783633

Coumaroyl hexoside (isomer of 690, 691)

Structural Information

Molecular Formula
C15H18O8
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+
InChIKey
LJFYQZQUAULRDF-ZZXKWVIFSA-N
Compound name
(E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

55
Patents

326.10016 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10744 171.2
[M+Na]+ 349.08938 176.0
[M-H]- 325.09288 171.8
[M+NH4]+ 344.13398 180.3
[M+K]+ 365.06332 174.0
[M+H-H2O]+ 309.09742 164.3
[M+HCOO]- 371.09836 183.2
[M+CH3COO]- 385.11401 197.6
[M+Na-2H]- 347.07483 170.3
[M]+ 326.09961 169.5
[M]- 326.10071 169.5
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

patents stripe