CID 417291

13917-35-6

Structural Information

Molecular Formula
C39H60O8
SMILES
CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C39H60O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(40)36(44)30(37(45)33(28)41)27-31-38(46)34(42)29(35(43)39(31)47)26-24-22-20-18-16-14-12-10-8-6-4-2/h40,42,45,47H,3-27H2,1-2H3
InChIKey
UJRBGYWAIIVDNE-UHFFFAOYSA-N
Compound name
2-[(2,5-dihydroxy-3,6-dioxo-4-tridecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-tridecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

656.42883 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.43611 264.8
[M+Na]+ 679.41805 251.4
[M-H]- 655.42155 239.0
[M+NH4]+ 674.46265 245.4
[M+K]+ 695.39199 257.5
[M+H-H2O]+ 639.42609 254.6
[M+HCOO]- 701.42703 266.7
[M+CH3COO]- 715.44268 273.6
[M+Na-2H]- 677.40350 251.2
[M]+ 656.42828 244.7
[M]- 656.42938 244.7
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.