CID 3036940

Einecs 247-694-3

Structural Information

Molecular Formula
C34H12Cl4O2
SMILES
C1=CC=C2C(=C1)C3=C4C5=C(C=C3)C6=C(C(=C7C8=CC=CC=C8C(=O)C9=C7C6=C(C5=C(C(=C4C2=O)Cl)Cl)C=C9)Cl)Cl
InChI
InChI=1S/C34H12Cl4O2/c35-29-25-14-6-2-4-8-17(14)33(39)20-12-11-19-23(24(20)25)27(30(29)36)18-10-9-15-13-5-1-3-7-16(13)34(40)28-21(15)22(18)26(19)31(37)32(28)38/h1-12H
InChIKey
CAEVFYHBMSFGQP-UHFFFAOYSA-N
Compound name
14,15,29,30-tetrachlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.95917 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.96645 226.5
[M+Na]+ 614.94839 238.7
[M-H]- 590.95189 230.1
[M+NH4]+ 609.99299 238.1
[M+K]+ 630.92233 232.0
[M+H-H2O]+ 574.95643 213.4
[M+HCOO]- 636.95737 218.8
[M+CH3COO]- 650.97302 231.4
[M+Na-2H]- 612.93384 229.2
[M]+ 591.95862 237.5
[M]- 591.95972 237.5
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.