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 182.5
[M+Na]+ 395.13125 187.2
[M-H]- 371.13475 184.5
[M+NH4]+ 390.17585 190.7
[M+K]+ 411.10519 187.2
[M+H-H2O]+ 355.13929 175.0
[M+HCOO]- 417.14023 195.3
[M+CH3COO]- 431.15588 210.0
[M+Na-2H]- 393.11670 180.8
[M]+ 372.14148 185.9
[M]- 372.14258 185.9
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