CID 381760

Nsc668832

Structural Information

Molecular Formula
C28H29N3O4
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=CC=C6[N+](=O)[O-]
InChI
InChI=1S/C28H29N3O4/c1-28(2,3)15-12-13-16-18(14-15)23-24(25-22(16)17-8-4-5-9-19(17)29-25)27(33)30(26(23)32)20-10-6-7-11-21(20)31(34)35/h4-11,15-16,18,23-24,29H,12-14H2,1-3H3
InChIKey
SCFFICSANODMCT-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(2-nitrophenyl)-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

471.21582 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.22310 215.9
[M+Na]+ 494.20504 220.3
[M-H]- 470.20854 222.0
[M+NH4]+ 489.24964 226.7
[M+K]+ 510.17898 209.2
[M+H-H2O]+ 454.21308 211.7
[M+HCOO]- 516.21402 224.8
[M+CH3COO]- 530.22967 232.6
[M+Na-2H]- 492.19049 216.4
[M]+ 471.21527 211.8
[M]- 471.21637 211.8
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.