CID 470827

Cgp41081

Structural Information

Molecular Formula
C22H29N5O4
SMILES
C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)CCCN(CCCCN)CCCN)[N+](=O)[O-]
InChI
InChI=1S/C22H29N5O4/c23-8-1-2-10-25(11-4-9-24)12-5-13-26-21(28)18-7-3-6-16-14-17(27(30)31)15-19(20(16)18)22(26)29/h3,6-7,14-15H,1-2,4-5,8-13,23-24H2
InChIKey
CHGGGQNUKNSWFU-UHFFFAOYSA-N
Compound name
2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

427.22195 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.22923 200.9
[M+Na]+ 450.21117 203.0
[M-H]- 426.21467 202.9
[M+NH4]+ 445.25577 209.8
[M+K]+ 466.18511 194.9
[M+H-H2O]+ 410.21921 195.2
[M+HCOO]- 472.22015 219.9
[M+CH3COO]- 486.23580 236.8
[M+Na-2H]- 448.19662 204.8
[M]+ 427.22140 201.2
[M]- 427.22250 201.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe