CID 363811

Nsc629025

Structural Information

Molecular Formula
C30H23N3O4
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C4C5=CC=CC=C5NC4=C6C(=C3C2=O)C7=CC=CC=C7N6COCCO
InChI
InChI=1S/C30H23N3O4/c34-14-15-37-17-33-22-13-7-5-11-20(22)24-26-25(23-19-10-4-6-12-21(19)31-27(23)28(24)33)29(35)32(30(26)36)16-18-8-2-1-3-9-18/h1-13,31,34H,14-17H2
InChIKey
QHTTVIFUZZOEBV-UHFFFAOYSA-N
Compound name
13-benzyl-3-(2-hydroxyethoxymethyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.16885 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.17613 215.9
[M+Na]+ 512.15807 227.5
[M-H]- 488.16157 223.9
[M+NH4]+ 507.20267 228.0
[M+K]+ 528.13201 218.7
[M+H-H2O]+ 472.16611 207.2
[M+HCOO]- 534.16705 231.5
[M+CH3COO]- 548.18270 224.5
[M+Na-2H]- 510.14352 214.9
[M]+ 489.16830 224.0
[M]- 489.16940 224.0
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.