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
2
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]+ 839.415376 311.0
[M+Na]+ 861.397318 308.6
[M-H]- 837.400824 315.5
[M+NH4]+ 856.441923 303.9
[M+K]+ 877.371258 305.9
[M+H-H2O]+ 821.405360 292.6
[M+HCOO]- 883.406301 311.5
[M+CH3COO]- 897.421951 304.2
[M+Na-2H]- 859.382766 304.4
[M]+ 838.40755142 320.4
[M]- 838.40864858 320.4
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.