CID 3012329

[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]-6,3'-dimethyl-

Structural Information

Molecular Formula
C31H30N4O4
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)C)C)C
InChI
InChI=1S/C31H30N4O4/c1-5-35-28-25(30(36)34(4)26-7-6-13-32-29(26)35)16-21(18-33-28)12-14-39-27-11-10-22(15-20(27)3)24-17-23(31(37)38)9-8-19(24)2/h6-11,13,15-18H,5,12,14H2,1-4H3,(H,37,38)
InChIKey
IBZYOEDQMAVJJW-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-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2267 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.23398 237.6
[M+Na]+ 545.21592 245.8
[M-H]- 521.21942 244.2
[M+NH4]+ 540.26052 239.4
[M+K]+ 561.18986 243.3
[M+H-H2O]+ 505.22396 224.1
[M+HCOO]- 567.22490 247.7
[M+CH3COO]- 581.24055 242.8
[M+Na-2H]- 543.20137 235.7
[M]+ 522.22615 239.3
[M]- 522.22725 239.3
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.