CID 334696

82983-11-7

Structural Information

Molecular Formula
C23H22N4O3
SMILES
CCCOC(=O)NC1=CC2=C(C=C1)N(C3=C2C4=C(C=C3)N5C=CC=C5C(=O)N4)CC
InChI
InChI=1S/C23H22N4O3/c1-3-12-30-23(29)24-14-7-8-16-15(13-14)20-17(26(16)4-2)9-10-18-21(20)25-22(28)19-6-5-11-27(18)19/h5-11,13H,3-4,12H2,1-2H3,(H,24,29)(H,25,28)
InChIKey
UTEPRVPBNGEXAW-UHFFFAOYSA-N
Compound name
propyl N-(9-ethyl-19-oxo-9,14,20-triazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,15,17-octaen-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1692 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17648 196.5
[M+Na]+ 425.15842 208.9
[M-H]- 401.16192 201.1
[M+NH4]+ 420.20302 210.8
[M+K]+ 441.13236 201.5
[M+H-H2O]+ 385.16646 187.9
[M+HCOO]- 447.16740 216.1
[M+CH3COO]- 461.18305 206.9
[M+Na-2H]- 423.14387 200.7
[M]+ 402.16865 205.4
[M]- 402.16975 205.4
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.