CID 3010839

Us-20010007877

Structural Information

Molecular Formula
C29H26N2O3
SMILES
C1=CC=C2C=C(C=CC2=C1)OCC3=CC4=C(C=C3)N(C=C4CCN)CC5=CC(=CC=C5)C(=O)O
InChI
InChI=1S/C29H26N2O3/c30-13-12-25-18-31(17-20-4-3-7-24(14-20)29(32)33)28-11-8-21(15-27(25)28)19-34-26-10-9-22-5-1-2-6-23(22)16-26/h1-11,14-16,18H,12-13,17,19,30H2,(H,32,33)
InChIKey
IDZJPMCTLKXFQY-UHFFFAOYSA-N
Compound name
3-[[3-(2-aminoethyl)-5-(naphthalen-2-yloxymethyl)indol-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.19434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.20162 211.3
[M+Na]+ 473.18356 218.2
[M-H]- 449.18706 219.9
[M+NH4]+ 468.22816 220.7
[M+K]+ 489.15750 210.4
[M+H-H2O]+ 433.19160 200.3
[M+HCOO]- 495.19254 230.1
[M+CH3COO]- 509.20819 219.3
[M+Na-2H]- 471.16901 212.2
[M]+ 450.19379 213.9
[M]- 450.19489 213.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.