CID 3012379

6h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[2-methyl-4-(2,6-dimethyl-1-oxido-3-pyridinyl)phenoxy]ethyl]-

Structural Information

Molecular Formula
C30H31N5O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C([N+](=C(C=C5)C)[O-])C)C)C
InChI
InChI=1S/C30H31N5O3/c1-6-34-28-25(30(36)33(5)26-8-7-14-31-29(26)34)17-22(18-32-28)13-15-38-27-12-10-23(16-19(27)2)24-11-9-20(3)35(37)21(24)4/h7-12,14,16-18H,6,13,15H2,1-5H3
InChIKey
NFZNOBAUOONSIC-UHFFFAOYSA-N
Compound name
13-[2-[4-(2,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-methylphenoxy]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.24268 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.24996 241.9
[M+Na]+ 532.23190 250.3
[M-H]- 508.23540 247.5
[M+NH4]+ 527.27650 242.8
[M+K]+ 548.20584 241.8
[M+H-H2O]+ 492.23994 230.7
[M+HCOO]- 554.24088 251.5
[M+CH3COO]- 568.25653 240.2
[M+Na-2H]- 530.21735 242.5
[M]+ 509.24213 241.2
[M]- 509.24323 241.2
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.