CID 363066

Nsc627618

Structural Information

Molecular Formula
C21H16Cl4O3
SMILES
CC(=O)C1=C2C=CC=C3C2=C(C=C1)C4C3C5(C(=C(C4(C5(OC)OC)Cl)Cl)Cl)Cl
InChI
InChI=1S/C21H16Cl4O3/c1-9(26)10-7-8-13-14-11(10)5-4-6-12(14)15-16(13)20(25)18(23)17(22)19(15,24)21(20,27-2)28-3/h4-8,15-16H,1-3H3
InChIKey
IXHXXNHKPPJQPF-UHFFFAOYSA-N
Compound name
1-(11,12,13,14-tetrachloro-17,17-dimethoxy-4-pentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1(16),2,4,6,8,12-hexaenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.98535 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.99263 204.8
[M+Na]+ 478.97457 219.3
[M-H]- 454.97807 208.3
[M+NH4]+ 474.01917 230.1
[M+K]+ 494.94851 210.2
[M+H-H2O]+ 438.98261 202.9
[M+HCOO]- 500.98355 203.2
[M+CH3COO]- 514.99920 214.2
[M+Na-2H]- 476.96002 203.0
[M]+ 455.98480 215.1
[M]- 455.98590 215.1
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.