CID 486006

Benzoic acid, 2,4-dihydroxy-6-(8-hydroxyundecyl)-, 8-(3,5-dihydroxyphenyl)-1-propyloctyl ester

Structural Information

Molecular Formula
C35H54O7
SMILES
CCCC(CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O)O
InChI
InChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3
InChIKey
IKNYNBVDLOWJFN-UHFFFAOYSA-N
Compound name
11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-(8-hydroxyundecyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

586.38696 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.39424 251.8
[M+Na]+ 609.37618 249.5
[M-H]- 585.37968 248.9
[M+NH4]+ 604.42078 251.4
[M+K]+ 625.35012 243.9
[M+H-H2O]+ 569.38422 241.6
[M+HCOO]- 631.38516 259.6
[M+CH3COO]- 645.40081 253.8
[M+Na-2H]- 607.36163 240.3
[M]+ 586.38641 258.1
[M]- 586.38751 258.1
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

patents stripe