CID 3012352

1h-pyrazole-1-acetic acid, 3-[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]phenyl]-

Structural Information

Molecular Formula
C27H26N6O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=NN(C=C5)CC(=O)O)C
InChI
InChI=1S/C27H26N6O4/c1-3-33-25-21(27(36)31(2)23-5-4-12-28-26(23)33)15-18(16-29-25)11-14-37-20-8-6-19(7-9-20)22-10-13-32(30-22)17-24(34)35/h4-10,12-13,15-16H,3,11,14,17H2,1-2H3,(H,34,35)
InChIKey
VAVBWLLPDLCZCC-UHFFFAOYSA-N
Compound name
2-[3-[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]phenyl]pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.20154 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.20882 226.4
[M+Na]+ 521.19076 234.8
[M-H]- 497.19426 231.3
[M+NH4]+ 516.23536 228.0
[M+K]+ 537.16470 231.3
[M+H-H2O]+ 481.19880 211.9
[M+HCOO]- 543.19974 236.3
[M+CH3COO]- 557.21539 231.7
[M+Na-2H]- 519.17621 224.9
[M]+ 498.20099 228.0
[M]- 498.20209 228.0
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

No patent data available for this compound.