CID 103113

2h-naphth[2,3-f]isoindole-2-propanaminium, 4,11-diamino-1,3,5,10-tetrahydro-n,n,n-trimethyl-1,3,5,10-tetraoxo-, methyl sulfate

Structural Information

Molecular Formula
C22H23N4O4
SMILES
C[N+](C)(C)CCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C22H22N4O4/c1-26(2,3)10-6-9-25-21(29)15-16(22(25)30)18(24)14-13(17(15)23)19(27)11-7-4-5-8-12(11)20(14)28/h4-5,7-8H,6,9-10H2,1-3H3,(H3-,23,24,27,28,29,30)/p+1
InChIKey
RZCRUBDEZCLMGR-UHFFFAOYSA-O
Compound name
3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

407.17194 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.17922 197.6
[M+Na]+ 430.16116 210.3
[M-H]- 406.16466 205.6
[M+NH4]+ 425.20576 212.1
[M+K]+ 446.13510 199.2
[M+H-H2O]+ 390.16920 192.3
[M+HCOO]- 452.17014 220.8
[M+CH3COO]- 466.18579 231.2
[M+Na-2H]- 428.14661 205.1
[M]+ 407.17139 204.0
[M]- 407.17249 204.0
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

patents stripe