CID 13643327

105702-72-5

Structural Information

Molecular Formula
C40H26N2O5
SMILES
CCOC1=CC=C(C=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
InChI
InChI=1S/C40H26N2O5/c1-4-47-24-7-5-22(6-8-24)41-37(43)29-13-9-25-27-11-15-31-36-32(40(46)42(39(31)45)23-18-20(2)17-21(3)19-23)16-12-28(34(27)36)26-10-14-30(38(41)44)35(29)33(25)26/h5-19H,4H2,1-3H3
InChIKey
XTMJMTJOXQOKSI-UHFFFAOYSA-N
Compound name
7-(3,5-dimethylphenyl)-18-(4-ethoxyphenyl)-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

614.18414 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.19142 257.9
[M+Na]+ 637.17336 264.7
[M-H]- 613.17686 265.7
[M+NH4]+ 632.21796 261.1
[M+K]+ 653.14730 257.8
[M+H-H2O]+ 597.18140 237.2
[M+HCOO]- 659.18234 262.4
[M+CH3COO]- 673.19799 260.5
[M+Na-2H]- 635.15881 257.8
[M]+ 614.18359 263.6
[M]- 614.18469 263.6
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.