CID 379245

Nsc663659

Structural Information

Molecular Formula
C29H31BrN2O3
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC(=C5)Br)C(=O)N(C3=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C29H31BrN2O3/c1-29(2,3)15-5-11-19-20(13-15)24-25(26-23(19)21-14-16(30)6-12-22(21)31-26)28(34)32(27(24)33)17-7-9-18(35-4)10-8-17/h6-10,12,14-15,19-20,24-25,31H,5,11,13H2,1-4H3
InChIKey
UIIBCMDUIKMZEK-UHFFFAOYSA-N
Compound name
16-bromo-9-tert-butyl-4-(4-methoxyphenyl)-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

534.1518 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.15908 234.4
[M+Na]+ 557.14102 244.1
[M-H]- 533.14452 243.0
[M+NH4]+ 552.18562 248.2
[M+K]+ 573.11496 231.0
[M+H-H2O]+ 517.14906 233.0
[M+HCOO]- 579.15000 240.7
[M+CH3COO]- 593.16565 242.3
[M+Na-2H]- 555.12647 230.3
[M]+ 534.15125 251.8
[M]- 534.15235 251.8
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.