CID 82352

Einecs 233-303-3

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 202.2
[M+Na]+ 458.13226 214.6
[M-H]- 434.13576 208.5
[M+NH4]+ 453.17686 215.0
[M+K]+ 474.10620 209.4
[M+H-H2O]+ 418.14030 193.9
[M+HCOO]- 480.14124 224.3
[M+CH3COO]- 494.15689 238.8
[M+Na-2H]- 456.11771 203.5
[M]+ 435.14249 211.6
[M]- 435.14359 211.6
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.