CID 62555

Einecs 225-590-9

Structural Information

Molecular Formula
C40H26N2O4
SMILES
CC1=CC(=CC(=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC(=CC(=C9)C)C)C2=O)C
InChI
InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3
InChIKey
FDXVHZCFTCIKDD-UHFFFAOYSA-N
Compound name
7,18-bis(3,5-dimethylphenyl)-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
5
Annotation Hits

0
References

1256
Patents

598.1893 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19658 257.8
[M+Na]+ 621.17852 265.8
[M-H]- 597.18202 265.9
[M+NH4]+ 616.22312 262.0
[M+K]+ 637.15246 258.0
[M+H-H2O]+ 581.18656 237.4
[M+HCOO]- 643.18750 262.2
[M+CH3COO]- 657.20315 260.9
[M+Na-2H]- 619.16397 256.5
[M]+ 598.18875 262.7
[M]- 598.18985 262.7
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.