CID 75287

Paradone grey m

Structural Information

Molecular Formula
C45H19N3O4
SMILES
C1=CC=C2C(=C1)C3=NN4C5=CC=C6C7=C(C8=C(C=C7)NC9=C8C=CC1=C9C(=O)C7=CC=CC=C7C1=O)C(=O)C1=C6C5=C(C=C1)C1=C4C3=C(C2=O)C=C1
InChI
InChI=1S/C45H19N3O4/c49-42-24-6-2-1-5-22(24)40-37-29(42)13-10-23-21-9-12-28-33-19(16-18-32(35(21)33)48(47-40)41(23)37)20-15-17-31-34(36(20)45(28)52)27-11-14-30-38(39(27)46-31)44(51)26-8-4-3-7-25(26)43(30)50/h1-18,46H
InChIKey
VUSWQWZUVYOZAY-UHFFFAOYSA-N
Compound name
6,42,48-triazatridecacyclo[25.18.2.139,42.02,22.05,21.07,20.08,17.010,15.024,46.028,41.031,40.033,38.043,47]octatetraconta-1(45),2(22),3,5(21),7(20),8(17),10,12,14,18,24(46),25,27(47),28(41),29,31(40),33,35,37,39(48),43-henicosaene-9,16,23,32-tetrone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

73
Patents

665.1376 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.14488 261.4
[M+Na]+ 688.12682 285.9
[M+NH4]+ 683.17142 271.3
[M+K]+ 704.10076 273.7
[M-H]- 664.13032 269.6
[M+Na-2H]- 686.11227 262.0
[M]+ 665.13705 268.3
[M]- 665.13815 268.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe