CID 379247

Nsc663661

Structural Information

Molecular Formula
C36H32N2O4
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC7=C(C=C6)C(=O)C8=CC=CC=C8C7=O
InChI
InChI=1S/C36H32N2O4/c1-36(2,3)18-12-14-20-25(16-18)29-30(31-28(20)24-10-6-7-11-27(24)37-31)35(42)38(34(29)41)19-13-15-23-26(17-19)33(40)22-9-5-4-8-21(22)32(23)39/h4-11,13,15,17-18,20,25,29-30,37H,12,14,16H2,1-3H3
InChIKey
CCBWYYKVKJXQCW-UHFFFAOYSA-N
Compound name
9-tert-butyl-4-(9,10-dioxoanthracen-2-yl)-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

556.2362 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.24348 238.9
[M+Na]+ 579.22542 245.4
[M-H]- 555.22892 246.2
[M+NH4]+ 574.27002 248.4
[M+K]+ 595.19936 236.2
[M+H-H2O]+ 539.23346 228.1
[M+HCOO]- 601.23440 241.7
[M+CH3COO]- 615.25005 243.2
[M+Na-2H]- 577.21087 233.3
[M]+ 556.23565 236.6
[M]- 556.23675 236.6
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.