CID 376308

Nsc657023

Structural Information

Molecular Formula
C29H31N3O5
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC(=C5)[N+](=O)[O-])C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C29H31N3O5/c1-29(2,3)15-5-11-19-20(13-15)24-25(26-23(19)21-14-17(32(35)36)8-12-22(21)30-26)28(34)31(27(24)33)16-6-9-18(37-4)10-7-16/h6-10,12,14-15,19-20,24-25,30H,5,11,13H2,1-4H3
InChIKey
DGKFVZWKJNAMFW-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(4-methoxyphenyl)-16-nitro-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.22638 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.23366 223.8
[M+Na]+ 524.21560 228.0
[M-H]- 500.21910 230.0
[M+NH4]+ 519.26020 233.3
[M+K]+ 540.18954 217.7
[M+H-H2O]+ 484.22364 219.6
[M+HCOO]- 546.22458 232.2
[M+CH3COO]- 560.24023 238.9
[M+Na-2H]- 522.20105 223.7
[M]+ 501.22583 221.6
[M]- 501.22693 221.6
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.