CID 3012330

[1,1'-biphenyl]-3-carboxylic 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]-6-fluoro-3'-methyl-

Structural Information

Molecular Formula
C30H27FN4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C(C=CC(=C5)C(=O)O)F)C)C
InChI
InChI=1S/C30H27FN4O4/c1-4-35-27-23(29(36)34(3)25-6-5-12-32-28(25)35)15-19(17-33-27)11-13-39-26-10-8-20(14-18(26)2)22-16-21(30(37)38)7-9-24(22)31/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,37,38)
InChIKey
UIGBOOINPCMZBS-UHFFFAOYSA-N
Compound name
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]-3-methylphenyl]-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.20166 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.20894 235.4
[M+Na]+ 549.19088 244.2
[M-H]- 525.19438 240.9
[M+NH4]+ 544.23548 237.0
[M+K]+ 565.16482 241.4
[M+H-H2O]+ 509.19892 221.2
[M+HCOO]- 571.19986 244.9
[M+CH3COO]- 585.21551 240.6
[M+Na-2H]- 547.17633 233.6
[M]+ 526.20111 236.1
[M]- 526.20221 236.1
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.