CID 3012328

[1,1'-biphenyl]-4-acetic acid, 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]-2-nitro-3'-methyl-

Structural Information

Molecular Formula
C31H29N5O6
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C(C=C(C=C5)CC(=O)O)[N+](=O)[O-])C)C
InChI
InChI=1S/C31H29N5O6/c1-4-35-29-24(31(39)34(3)25-6-5-12-32-30(25)35)15-21(18-33-29)11-13-42-27-10-8-22(14-19(27)2)23-9-7-20(17-28(37)38)16-26(23)36(40)41/h5-10,12,14-16,18H,4,11,13,17H2,1-3H3,(H,37,38)
InChIKey
HCJUXKTYTSWTOE-UHFFFAOYSA-N
Compound name
2-[4-[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]-3-nitrophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2118 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.21908 246.1
[M+Na]+ 590.20102 250.9
[M-H]- 566.20452 252.6
[M+NH4]+ 585.24562 244.6
[M+K]+ 606.17496 246.3
[M+H-H2O]+ 550.20906 235.8
[M+HCOO]- 612.21000 256.6
[M+CH3COO]- 626.22565 249.9
[M+Na-2H]- 588.18647 247.4
[M]+ 567.21125 245.9
[M]- 567.21235 245.9
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

No patent data available for this compound.