CID 3012353

1-[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-phenyl]-5-methyl-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C28H28N6O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)N5C(=CC(=N5)C(=O)O)C)C)C
InChI
InChI=1S/C28H28N6O4/c1-5-33-25-21(27(35)32(4)23-7-6-11-29-26(23)33)15-19(16-30-25)10-12-38-24-9-8-20(13-17(24)2)34-18(3)14-22(31-34)28(36)37/h6-9,11,13-16H,5,10,12H2,1-4H3,(H,36,37)
InChIKey
FHNKLVCNWISZBP-UHFFFAOYSA-N
Compound name
1-[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]-5-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2172 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.22448 233.1
[M+Na]+ 535.20642 242.7
[M-H]- 511.20992 238.6
[M+NH4]+ 530.25102 234.7
[M+K]+ 551.18036 239.3
[M+H-H2O]+ 495.21446 219.0
[M+HCOO]- 557.21540 242.6
[M+CH3COO]- 571.23105 238.5
[M+Na-2H]- 533.19187 229.6
[M]+ 512.21665 235.8
[M]- 512.21775 235.8
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.