CID 376304

Nsc657019

Structural Information

Molecular Formula
C26H34N2O3
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)CCCOC
InChI
InChI=1S/C26H34N2O3/c1-26(2,3)15-10-11-16-18(14-15)21-22(25(30)28(24(21)29)12-7-13-31-4)23-20(16)17-8-5-6-9-19(17)27-23/h5-6,8-9,15-16,18,21-22,27H,7,10-14H2,1-4H3
InChIKey
AGCUNNGZFILFIJ-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(3-methoxypropyl)-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.25696 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.26424 210.5
[M+Na]+ 445.24618 217.1
[M-H]- 421.24968 213.0
[M+NH4]+ 440.29078 225.3
[M+K]+ 461.22012 209.9
[M+H-H2O]+ 405.25422 203.4
[M+HCOO]- 467.25516 218.4
[M+CH3COO]- 481.27081 217.5
[M+Na-2H]- 443.23163 207.1
[M]+ 422.25641 210.9
[M]- 422.25751 210.9
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.