CID 56842088

Einecs 259-444-0

Structural Information

Molecular Formula
C34H22Cl2N4O2
SMILES
CCN1C2=CC=CC=C2C3=CC4=C(C=C31)N=C5C(=C(C6=NC7=C(C=C8C9=CC=CC=C9N(C8=C7)CC)OC6=C5Cl)Cl)O4
InChI
InChI=1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-27-21(15-25(19)39)37-31-29(35)34-32(30(36)33(31)41-27)38-22-16-26-20(14-28(22)42-34)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3
InChIKey
DZJYRRXMXDRAFK-UHFFFAOYSA-N
Compound name
2,20-dichloro-14,32-diethyl-4,22-dioxa-14,18,32,36-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1(36),2,5(17),6,8,10,12,15,18,20,23(35),24,26,28,30,33-hexadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.112 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.11928 249.1
[M+Na]+ 611.10122 274.6
[M+NH4]+ 606.14582 259.5
[M+K]+ 627.07516 263.0
[M-H]- 587.10472 258.8
[M+Na-2H]- 609.08667 251.6
[M]+ 588.11145 257.1
[M]- 588.11255 257.1
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.