CID 3012409

3-pyridinecarboxylic acid, 5-[4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-3-methylphenyl]-, 1-oxide

Structural Information

Molecular Formula
C29H27N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=C[N+](=C5)[O-])C(=O)O)C)C
InChI
InChI=1S/C29H27N5O5/c1-4-34-26-23(28(35)32(3)24-6-5-10-30-27(24)34)13-19(15-31-26)9-11-39-25-8-7-20(12-18(25)2)21-14-22(29(36)37)17-33(38)16-21/h5-8,10,12-17H,4,9,11H2,1-3H3,(H,36,37)
InChIKey
CTCQHTUILFBKHI-UHFFFAOYSA-N
Compound name
5-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]-1-oxidopyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.20123 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.20851 238.9
[M+Na]+ 548.19045 245.7
[M-H]- 524.19395 243.4
[M+NH4]+ 543.23505 237.9
[M+K]+ 564.16439 238.7
[M+H-H2O]+ 508.19849 228.3
[M+HCOO]- 570.19943 247.1
[M+CH3COO]- 584.21508 238.4
[M+Na-2H]- 546.17590 240.5
[M]+ 525.20068 237.4
[M]- 525.20178 237.4
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.