CID 131752581

Citrusin e

Structural Information

Molecular Formula
C17H24O9
SMILES
COC1=C(C=CC(=C1)CCC(=O)OC)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3
InChIKey
GPJDWVYEUMEYKE-UHFFFAOYSA-N
Compound name
methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.14203 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14931 184.3
[M+Na]+ 395.13125 192.4
[M+NH4]+ 390.17585 186.9
[M+K]+ 411.10519 191.0
[M-H]- 371.13475 184.2
[M+Na-2H]- 393.11670 183.7
[M]+ 372.14148 184.8
[M]- 372.14258 184.8
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