CID 97181

73713-77-6

Structural Information

Molecular Formula
C42H76Cl2N2O2
SMILES
CCCCCCCCCCCCCCCCCCNC1=C(C(=O)C(=C(C1=O)Cl)NCCCCCCCCCCCCCCCCCC)Cl
InChI
InChI=1S/C42H76Cl2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-39-37(43)42(48)40(38(44)41(39)47)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-36H2,1-2H3
InChIKey
CHNOLIVJENIFJS-UHFFFAOYSA-N
Compound name
2,5-dichloro-3,6-bis(octadecylamino)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.5284 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.53568 290.6
[M+Na]+ 733.51762 299.0
[M-H]- 709.52112 277.5
[M+NH4]+ 728.56222 288.5
[M+K]+ 749.49156 299.4
[M+H-H2O]+ 693.52566 279.8
[M+HCOO]- 755.52660 301.1
[M+CH3COO]- 769.54225 292.0
[M+Na-2H]- 731.50307 276.6
[M]+ 710.52785 290.2
[M]- 710.52895 290.2
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.