CID 381762

Nsc668834

Structural Information

Molecular Formula
C29H29N3O2
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C29H29N3O2/c1-29(2,3)17-10-13-19-21(14-17)24-25(26-23(19)20-6-4-5-7-22(20)31-26)28(34)32(27(24)33)18-11-8-16(15-30)9-12-18/h4-9,11-12,17,19,21,24-25,31H,10,13-14H2,1-3H3
InChIKey
QCCODWRKWVXPTA-UHFFFAOYSA-N
Compound name
4-(9-tert-butyl-3,5-dioxo-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraen-4-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.22598 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.23326 220.8
[M+Na]+ 474.21520 231.7
[M-H]- 450.21870 224.6
[M+NH4]+ 469.25980 232.2
[M+K]+ 490.18914 217.1
[M+H-H2O]+ 434.22324 206.1
[M+HCOO]- 496.22418 226.4
[M+CH3COO]- 510.23983 226.0
[M+Na-2H]- 472.20065 216.2
[M]+ 451.22543 213.3
[M]- 451.22653 213.3
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.