CID 487105

3-(13-cyclopent-2-enyltridecyl)-2-methylnaphthalene-1,4-dione

Structural Information

Molecular Formula
C29H40O2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCCCCCCCCCCCCC3CCC=C3
InChI
InChI=1S/C29H40O2/c1-23-25(29(31)27-22-16-15-21-26(27)28(23)30)20-12-10-8-6-4-2-3-5-7-9-11-17-24-18-13-14-19-24/h13,15-16,18,21-22,24H,2-12,14,17,19-20H2,1H3
InChIKey
BCTCTGJJBSCSDC-UHFFFAOYSA-N
Compound name
2-(13-cyclopent-2-en-1-yltridecyl)-3-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.30283 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.31011 212.1
[M+Na]+ 443.29205 215.3
[M-H]- 419.29555 217.4
[M+NH4]+ 438.33665 225.2
[M+K]+ 459.26599 207.6
[M+H-H2O]+ 403.30009 203.0
[M+HCOO]- 465.30103 229.6
[M+CH3COO]- 479.31668 231.8
[M+Na-2H]- 441.27750 207.5
[M]+ 420.30228 215.7
[M]- 420.30338 215.7
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.