CID 139596780

Qkgprrjcmulplq-uhfffaoysa-n

Structural Information

Molecular Formula
C32H2Cl14N8
SMILES
C1=CC(=C(C2=C1C3=NC2=NC4=NC(=NC5=NC(=NC6=NC(=N3)C7=C6C(=C(C(=C7Cl)Cl)Cl)Cl)C8=C5C(=C(C(=C8Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C32H2Cl14N8/c33-4-2-1-3-5(12(4)34)26-47-25(3)48-27-6-7(14(36)20(42)19(41)13(6)35)29(50-27)52-31-10-11(18(40)24(46)23(45)17(10)39)32(54-31)53-30-9-8(28(49-26)51-30)15(37)21(43)22(44)16(9)38/h1-2H
InChIKey
QKGPRRJCMULPLQ-UHFFFAOYSA-N
Compound name
5,6,7,8,14,15,16,17,23,24,25,26,32,33-tetradecachloro-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

987.6042 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.611476 233.9
[M+Na]+ 1010.593418 232.4
[M-H]- 986.596924 219.3
[M+NH4]+ 1005.638023 227.8
[M+K]+ 1026.567358 241.7
[M+H-H2O]+ 970.601460 223.7
[M+HCOO]- 1032.602401 208.0
[M+CH3COO]- 1046.618051 224.1
[M+Na-2H]- 1008.578866 216.4
[M]+ 987.60365142 219.9
[M]- 987.60474858 219.9
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.