CID 363809

Nsc629023

Structural Information

Molecular Formula
C30H21N3O3
SMILES
C1C(O1)CN2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)N(C5=O)CC8=CC=CC=C8
InChI
InChI=1S/C30H21N3O3/c34-29-25-23-19-10-4-6-12-21(19)31-27(23)28-24(20-11-5-7-13-22(20)32(28)15-18-16-36-18)26(25)30(35)33(29)14-17-8-2-1-3-9-17/h1-13,18,31H,14-16H2
InChIKey
OFQDNQXFLVBEHM-UHFFFAOYSA-N
Compound name
13-benzyl-3-(oxiran-2-ylmethyl)-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

471.1583 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.16558 211.4
[M+Na]+ 494.14752 225.9
[M-H]- 470.15102 223.3
[M+NH4]+ 489.19212 219.1
[M+K]+ 510.12146 216.2
[M+H-H2O]+ 454.15556 204.1
[M+HCOO]- 516.15650 227.0
[M+CH3COO]- 530.17215 220.7
[M+Na-2H]- 492.13297 209.6
[M]+ 471.15775 220.6
[M]- 471.15885 220.6
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.