CID 136702600

Einecs 245-959-8

Structural Information

Molecular Formula
C32H10Cl8N8
SMILES
C1=C(C=C(C2=C1C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=C(C=C(C7=C(N6)N3)Cl)Cl)C8=C5C=C(C=C8Cl)Cl)C9=C4C=C(C=C9Cl)Cl)Cl)Cl
InChI
InChI=1S/C32H10Cl8N8/c33-9-1-13-21(17(37)5-9)29-41-25(13)45-30-22-14(2-10(34)6-18(22)38)27(42-30)47-32-24-16(4-12(36)8-20(24)40)28(44-32)48-31-23-15(26(43-31)46-29)3-11(35)7-19(23)39/h1-8H,(H2,41,42,43,44,45,46,47,48)
InChIKey
PKIJYZQEEJKJDU-UHFFFAOYSA-N
Compound name
6,8,15,17,24,26,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.85364 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.86092 220.2
[M+Na]+ 808.84286 228.7
[M-H]- 784.84636 210.5
[M+NH4]+ 803.88746 219.7
[M+K]+ 824.81680 231.0
[M+H-H2O]+ 768.85090 210.2
[M+HCOO]- 830.85184 196.2
[M+CH3COO]- 844.86749 217.8
[M+Na-2H]- 806.82831 209.7
[M]+ 785.85309 220.8
[M]- 785.85419 220.8
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.