CID 44147486

Einecs 309-011-8

Structural Information

Molecular Formula
C45H17Cl3N2O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=CC6=C(C=C5N4)C(=O)C7=C8C6=C(C(=C9C8=C(C=C7)C1=C(N9Cl)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O)Cl)Cl
InChI
InChI=1S/C45H17Cl3N2O5/c46-36-32-28-15-27-18-10-13-25-34(44(54)22-7-3-1-5-20(22)41(25)51)38(18)49-30(27)16-29(28)43(53)24-12-9-17-19-11-14-26-35(45(55)23-8-4-2-6-21(23)42(26)52)39(19)50(48)40(37(36)47)33(17)31(24)32/h1-16,49H
InChIKey
MKVMWBDILOTJKR-UHFFFAOYSA-N
Compound name
42,44,45-trichloro-19,42-diazadodecacyclo[25.18.2.02,22.04,20.05,18.08,17.010,15.024,46.028,41.031,40.033,38.043,47]heptatetraconta-1(45),2(22),3,5(18),6,8(17),10,12,14,20,24(46),25,27(47),28(41),29,31(40),33,35,37,43-icosaene-9,16,23,32,39-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.0203 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.02758 249.8
[M+Na]+ 793.00952 260.1
[M-H]- 769.01302 255.3
[M+NH4]+ 788.05412 253.7
[M+K]+ 808.98346 255.1
[M+H-H2O]+ 753.01756 230.9
[M+HCOO]- 815.01850 241.0
[M+CH3COO]- 829.03415 251.5
[M+Na-2H]- 790.99497 250.2
[M]+ 770.01975 260.8
[M]- 770.02085 260.8
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.