CID 82352

10110-15-3

Structural Information

Molecular Formula
C23H21N3O6
SMILES
CCCCOC(=O)CCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C23H21N3O6/c1-2-3-10-32-13(27)8-9-26-22(30)16-17(23(26)31)19(25)15-14(18(16)24)20(28)11-6-4-5-7-12(11)21(15)29/h4-7H,2-3,8-10,24-25H2,1H3
InChIKey
PUBJEJTZWACRIX-UHFFFAOYSA-N
Compound name
butyl 3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.14304 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.15032 202.9
[M+Na]+ 458.13226 216.3
[M+NH4]+ 453.17686 207.2
[M+K]+ 474.10620 212.0
[M-H]- 434.13576 204.5
[M+Na-2H]- 456.11771 204.3
[M]+ 435.14249 204.9
[M]- 435.14359 204.9
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.