CID 14766960

130263-41-1

Structural Information

Molecular Formula
C60H68O7
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C(C(=C2C=C1)O)C(=O)O)C3(C4=CC=CC5=C4C(=CC=C5)C(=O)O3)C6=C7C=CC8=CC=CC=C8C7=C(C(=C6)C)O
InChI
InChI=1S/C60H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-66-44-34-36-46-49(39-44)53(40-50(57(46)62)58(63)64)60(51-32-26-29-43-28-25-31-48(54(43)51)59(65)67-60)52-38-41(2)56(61)55-45-30-23-22-27-42(45)33-35-47(52)55/h22-23,25-36,38-40,61-62H,3-21,24,37H2,1-2H3,(H,63,64)
InChIKey
HGKDHPDYBFVBTO-UHFFFAOYSA-N
Compound name
6-docosoxy-1-hydroxy-4-[2-(4-hydroxy-3-methylphenanthren-1-yl)-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.4965 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.50378 329.7
[M+Na]+ 923.48572 326.8
[M-H]- 899.48922 333.9
[M+NH4]+ 918.53032 321.0
[M+K]+ 939.45966 321.5
[M+H-H2O]+ 883.49376 308.1
[M+HCOO]- 945.49470 328.4
[M+CH3COO]- 959.51035 324.4
[M+Na-2H]- 921.47117 321.9
[M]+ 900.49595 338.3
[M]- 900.49705 338.3
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.