CID 170003

38122-80-4

Structural Information

Molecular Formula
C53H58O9
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)OC
InChI
InChI=1S/C53H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-61-36-29-30-39-41(32-36)46(33-42(48(39)54)50(56)57)53(44-28-22-24-35-23-21-27-40(47(35)44)52(59)62-53)45-34-43(51(58)60-2)49(55)38-26-19-18-25-37(38)45/h18-19,21-30,32-34,54-55H,3-17,20,31H2,1-2H3,(H,56,57)
InChIKey
GQAKXAZXUYZQAI-UHFFFAOYSA-N
Compound name
1-hydroxy-4-[2-(4-hydroxy-3-methoxycarbonylnaphthalen-1-yl)-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]-6-octadecoxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.4081 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.41538 313.5
[M+Na]+ 861.39732 327.4
[M+NH4]+ 856.44192 317.1
[M+K]+ 877.37126 313.8
[M-H]- 837.40082 320.1
[M+Na-2H]- 859.38277 314.6
[M]+ 838.40755 317.7
[M]- 838.40865 317.7
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.