CID 3087001

Pqq tri(dimethylamide)

Structural Information

Molecular Formula
C20H21N5O5
SMILES
CN(C)C(=O)C1=CC(=NC2=C1C3=C(C=C(N3)C(=O)N(C)C)C(=O)C2=O)C(=O)N(C)C
InChI
InChI=1S/C20H21N5O5/c1-23(2)18(28)9-7-11(19(29)24(3)4)22-15-13(9)14-10(16(26)17(15)27)8-12(21-14)20(30)25(5)6/h7-8,21H,1-6H3
InChIKey
MQJRXCAANWGXFK-UHFFFAOYSA-N
Compound name
2-N,2-N,7-N,7-N,9-N,9-N-hexamethyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.15427 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.16155 193.5
[M+Na]+ 434.14349 199.9
[M-H]- 410.14699 199.8
[M+NH4]+ 429.18809 205.6
[M+K]+ 450.11743 200.2
[M+H-H2O]+ 394.15153 185.8
[M+HCOO]- 456.15247 212.4
[M+CH3COO]- 470.16812 243.0
[M+Na-2H]- 432.12894 191.6
[M]+ 411.15372 198.9
[M]- 411.15482 198.9
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

patents stripe