CID 6453198

55524-89-5

Structural Information

Molecular Formula
C21H20N4O4
SMILES
CC(CCN1C(=N)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N)OC
InChI
InChI=1S/C21H20N4O4/c1-9(29-2)7-8-25-20(24)14-15(21(25)28)17(23)13-12(16(14)22)18(26)10-5-3-4-6-11(10)19(13)27/h3-6,9,24H,7-8,22-23H2,1-2H3
InChIKey
PLCUNNRCOLFNTM-UHFFFAOYSA-N
Compound name
4,11-diamino-1-imino-2-(3-methoxybutyl)naphtho[2,3-f]isoindole-3,5,10-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.14847 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15575 192.3
[M+Na]+ 415.13769 205.2
[M-H]- 391.14119 199.0
[M+NH4]+ 410.18229 206.9
[M+K]+ 431.11163 199.4
[M+H-H2O]+ 375.14573 184.5
[M+HCOO]- 437.14667 215.8
[M+CH3COO]- 451.16232 235.0
[M+Na-2H]- 413.12314 194.9
[M]+ 392.14792 198.6
[M]- 392.14902 198.6
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.