CID 397881

Nsc706737

Structural Information

Molecular Formula
C35H36N2O3
SMILES
CC1=CC2=C(C=C1)NC3=C2C4CCC(CC4C5C3C(=O)N(C5=O)C6=CC=C(C=C6)OC7=CC=CC=C7)C(C)(C)C
InChI
InChI=1S/C35H36N2O3/c1-20-10-17-28-27(18-20)29-25-16-11-21(35(2,3)4)19-26(25)30-31(32(29)36-28)34(39)37(33(30)38)22-12-14-24(15-13-22)40-23-8-6-5-7-9-23/h5-10,12-15,17-18,21,25-26,30-31,36H,11,16,19H2,1-4H3
InChIKey
JWSLJRLYRJFSCH-UHFFFAOYSA-N
Compound name
9-tert-butyl-16-methyl-4-(4-phenoxyphenyl)-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

532.2726 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27988 237.0
[M+Na]+ 555.26182 242.9
[M-H]- 531.26532 245.8
[M+NH4]+ 550.30642 245.9
[M+K]+ 571.23576 234.1
[M+H-H2O]+ 515.26986 226.2
[M+HCOO]- 577.27080 243.8
[M+CH3COO]- 591.28645 242.1
[M+Na-2H]- 553.24727 231.0
[M]+ 532.27205 235.4
[M]- 532.27315 235.4
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.