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 256.1
[M+Na]+ 661.06922 281.2
[M+NH4]+ 656.11382 265.6
[M+K]+ 677.04316 265.8
[M-H]- 637.07272 265.1
[M+Na-2H]- 659.05467 260.6
[M]+ 638.07945 263.7
[M]- 638.08055 263.7
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.