CID 2900151

84083-18-1

Structural Information

Molecular Formula
C22H22N2O6
SMILES
COCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCOC)C1=O
InChI
InChI=1S/C22H22N2O6/c1-29-11-3-9-23-19(25)13-5-7-15-18-16(8-6-14(17(13)18)20(23)26)22(28)24(21(15)27)10-4-12-30-2/h5-8H,3-4,9-12H2,1-2H3
InChIKey
VZEBIJMLBREBNW-UHFFFAOYSA-N
Compound name
6,13-bis(3-methoxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1478 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.155076 197.8
[M+Na]+ 433.137018 205.7
[M-H]- 409.140524 199.2
[M+NH4]+ 428.181623 209.1
[M+K]+ 449.110958 201.5
[M+H-H2O]+ 393.145060 187.5
[M+HCOO]- 455.146001 209.7
[M+CH3COO]- 469.161651 232.1
[M+Na-2H]- 431.122466 200.0
[M]+ 410.14725142 205.7
[M]- 410.14834858 205.7
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.