CID 3009491

2-[4-[4-[2-[ethyl(methyl)[?]yl]ethoxy]-3-methyl-phenyl]phenyl]acetic acid

Structural Information

Molecular Formula
C33H31N5O3
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=C(C=C(C=C5)C6=CC=C(C=C6)CC(=O)O)C)C
InChI
InChI=1S/C33H31N5O3/c1-4-37-31-27(32-35-19-22(3)38(32)28-6-5-14-34-33(28)37)17-24(20-36-31)13-15-41-29-12-11-26(16-21(29)2)25-9-7-23(8-10-25)18-30(39)40/h5-12,14,16-17,19-20H,4,13,15,18H2,1-3H3,(H,39,40)
InChIKey
LVYYRPMILFGJSI-UHFFFAOYSA-N
Compound name
2-[4-[4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.2427 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24998 243.4
[M+Na]+ 568.23192 252.0
[M-H]- 544.23542 250.2
[M+NH4]+ 563.27652 245.5
[M+K]+ 584.20586 246.9
[M+H-H2O]+ 528.23996 229.5
[M+HCOO]- 590.24090 253.0
[M+CH3COO]- 604.25655 248.1
[M+Na-2H]- 566.21737 241.4
[M]+ 545.24215 245.9
[M]- 545.24325 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.