CID 170840660

Dtxsid601098989

Structural Information

Molecular Formula
C28H18Cl4N10O2
SMILES
C1=COC(=C1)CN2C3=NC4=C(C(=CC(=C4)Cl)Cl)N=NC5=CNN(C5=NC6=C(C(=CC(=C6)Cl)Cl)N=NC3=CN2)CC7=CC=CO7
InChI
InChI=1S/C28H18Cl4N10O2/c29-15-7-19(31)25-21(9-15)35-27-23(11-33-41(27)13-17-3-1-5-43-17)37-39-26-20(32)8-16(30)10-22(26)36-28-24(38-40-25)12-34-42(28)14-18-4-2-6-44-18/h1-12,33-34H,13-14H2
InChIKey
AUNPTTOOJFYLTD-UHFFFAOYSA-N
Compound name
11,13,25,27-tetrachloro-4,18-bis(furan-2-ylmethyl)-2,4,5,8,9,16,18,19,22,23-decazapentacyclo[22.4.0.03,7.010,15.017,21]octacosa-1(24),2,6,8,10(15),11,13,16,20,22,25,27-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.0368 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.04408 216.2
[M+Na]+ 689.02602 228.9
[M-H]- 665.02952 217.4
[M+NH4]+ 684.07062 211.1
[M+K]+ 704.99996 225.6
[M+H-H2O]+ 649.03406 205.3
[M+HCOO]- 711.03500 206.4
[M+CH3COO]- 725.05065 219.4
[M+Na-2H]- 687.01147 207.6
[M]+ 666.03625 223.3
[M]- 666.03735 223.3
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.