CID 112834

1h-naphth(2,3-f)isoindole-1,5,10-trione, 4,11-diamino-2,3-dihydro-3-imino-2-(3-propoxypropyl)-

Structural Information

Molecular Formula
C22H22N4O4
SMILES
CCCOCCCN1C(=N)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C22H22N4O4/c1-2-9-30-10-5-8-26-21(25)15-16(22(26)29)18(24)14-13(17(15)23)19(27)11-6-3-4-7-12(11)20(14)28/h3-4,6-7,25H,2,5,8-10,23-24H2,1H3
InChIKey
MRKCCNIBTBDTBE-UHFFFAOYSA-N
Compound name
4,11-diamino-1-imino-2-(3-propoxypropyl)naphtho[2,3-f]isoindole-3,5,10-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1641 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17138 196.3
[M+Na]+ 429.15332 209.0
[M-H]- 405.15682 202.6
[M+NH4]+ 424.19792 210.3
[M+K]+ 445.12726 202.4
[M+H-H2O]+ 389.16136 187.9
[M+HCOO]- 451.16230 220.4
[M+CH3COO]- 465.17795 237.0
[M+Na-2H]- 427.13877 199.5
[M]+ 406.16355 203.4
[M]- 406.16465 203.4
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.