CID 106682

Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone, 2,9-bis(5-chloro-2-methylphenyl)-

Structural Information

Molecular Formula
C38H20Cl2N2O4
SMILES
CC1=C(C=C(C=C1)Cl)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=C(C=CC(=C9)Cl)C)C2=O
InChI
InChI=1S/C38H20Cl2N2O4/c1-17-3-5-19(39)15-29(17)41-35(43)25-11-7-21-23-9-13-27-34-28(38(46)42(37(27)45)30-16-20(40)6-4-18(30)2)14-10-24(32(23)34)22-8-12-26(36(41)44)33(25)31(21)22/h3-16H,1-2H3
InChIKey
ZIESCSNHWJGFKK-UHFFFAOYSA-N
Compound name
7,18-bis(5-chloro-2-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.08 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.08728 255.8
[M+Na]+ 661.06922 266.2
[M-H]- 637.07272 263.2
[M+NH4]+ 656.11382 260.5
[M+K]+ 677.04316 258.8
[M+H-H2O]+ 621.07726 237.3
[M+HCOO]- 683.07820 253.1
[M+CH3COO]- 697.09385 259.3
[M+Na-2H]- 659.05467 255.1
[M]+ 638.07945 265.3
[M]- 638.08055 265.3
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.