CID 417182

Vilangin

Structural Information

Molecular Formula
C35H52O8
SMILES
CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
InChI
InChI=1S/C35H52O8/c1-3-5-7-9-11-13-15-17-19-21-24-28(36)32(40)26(33(41)29(24)37)23-27-34(42)30(38)25(31(39)35(27)43)22-20-18-16-14-12-10-8-6-4-2/h36,38,41,43H,3-23H2,1-2H3
InChIKey
SSBANIVTGNXXSJ-UHFFFAOYSA-N
Compound name
2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

600.3662 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.37348 248.9
[M+Na]+ 623.35542 250.7
[M-H]- 599.35892 248.2
[M+NH4]+ 618.40002 232.0
[M+K]+ 639.32936 244.0
[M+H-H2O]+ 583.36346 239.3
[M+HCOO]- 645.36440 254.8
[M+CH3COO]- 659.38005 262.5
[M+Na-2H]- 621.34087 237.0
[M]+ 600.36565 257.6
[M]- 600.36675 257.6
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.