CID 9571613

Nsc688716

Structural Information

Molecular Formula
C49H48N6O4
SMILES
C/C(=N\NC(=O)C1=CC=CC2=C1NC3=CC=CC=C3C2=O)/C4CCC5C4(CCC6C5CCC7=C/C(=N\NC(=O)C8=CC=CC9=C8NC1=CC=CC=C1C9=O)/CCC67C)C
InChI
InChI=1S/C49H48N6O4/c1-27(52-54-46(58)35-14-8-12-33-42(35)50-40-16-6-4-10-31(40)44(33)56)37-20-21-38-30-19-18-28-26-29(22-24-48(28,2)39(30)23-25-49(37,38)3)53-55-47(59)36-15-9-13-34-43(36)51-41-17-7-5-11-32(41)45(34)57/h4-17,26,30,37-39H,18-25H2,1-3H3,(H,50,56)(H,51,57)(H,54,58)(H,55,59)/b52-27+,53-29-
InChIKey
SXSQEPLINRDQLB-PBGIUCJISA-N
Compound name
N-[(Z)-[10,13-dimethyl-17-[(E)-C-methyl-N-[(9-oxo-10H-acridine-4-carbonyl)amino]carbonimidoyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]-9-oxo-10H-acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.3737 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.38098 253.6
[M+Na]+ 807.36292 253.3
[M-H]- 783.36642 261.2
[M+NH4]+ 802.40752 253.8
[M+K]+ 823.33686 247.0
[M+H-H2O]+ 767.37096 234.6
[M+HCOO]- 829.37190 255.4
[M+CH3COO]- 843.38755 252.7
[M+Na-2H]- 805.34837 286.5
[M]+ 784.37315 247.4
[M]- 784.37425 247.4
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.