CID 102571606

Compound np-020111

Structural Information

Molecular Formula
C22H28O7
SMILES
CC(=O)OC(CCCCC1=CC(=C(C=C1)O)O)CCC2=CC(=C(C(=C2)OC)O)O
InChI
InChI=1S/C22H28O7/c1-14(23)29-17(6-4-3-5-15-8-10-18(24)19(25)11-15)9-7-16-12-20(26)22(27)21(13-16)28-2/h8,10-13,17,24-27H,3-7,9H2,1-2H3
InChIKey
ISMTYWQWKQRTNM-UHFFFAOYSA-N
Compound name
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1835 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.190776 196.2
[M+Na]+ 427.172718 200.7
[M-H]- 403.176224 197.4
[M+NH4]+ 422.217323 204.4
[M+K]+ 443.146658 197.4
[M+H-H2O]+ 387.180760 188.0
[M+HCOO]- 449.181701 211.1
[M+CH3COO]- 463.197351 217.8
[M+Na-2H]- 425.158166 192.7
[M]+ 404.18295142 200.7
[M]- 404.18404858 200.7
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.