CID 170004

38122-81-5

Structural Information

Molecular Formula
C52H56O9
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C(C(=C2C=C1)O)C(=O)O)C3(C4=CC=CC5=C4C(=CC=C5)C(=O)O3)C6=CC(=C(C7=CC=CC=C76)O)C(=O)O
InChI
InChI=1S/C52H56O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-60-35-28-29-38-40(31-35)45(33-42(48(38)54)50(57)58)52(43-27-21-23-34-22-20-26-39(46(34)43)51(59)61-52)44-32-41(49(55)56)47(53)37-25-18-17-24-36(37)44/h17-18,20-29,31-33,53-54H,2-16,19,30H2,1H3,(H,55,56)(H,57,58)
InChIKey
AANWBJLLAXURNB-UHFFFAOYSA-N
Compound name
4-[2-(3-carboxy-4-hydroxynaphthalen-1-yl)-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]-1-hydroxy-6-octadecoxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.39246 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.39974 305.4
[M+Na]+ 847.38168 303.1
[M-H]- 823.38518 309.0
[M+NH4]+ 842.42628 298.3
[M+K]+ 863.35562 300.1
[M+H-H2O]+ 807.38972 287.7
[M+HCOO]- 869.39066 304.9
[M+CH3COO]- 883.40631 300.9
[M+Na-2H]- 845.36713 299.3
[M]+ 824.39191 313.4
[M]- 824.39301 313.4
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.