CID 389848

Nsc686480

Structural Information

Molecular Formula
C37H22N6O2
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)N4C3=NC5=C4C=CC(=C5)CC6=CC7=C(C=C6)N8C(=N7)C9=C1C(=C(C=C9)N)C=CC=C1C8=O)N
InChI
InChI=1S/C37H22N6O2/c38-26-11-9-22-32-20(26)3-1-5-24(32)36(44)42-30-13-7-18(16-28(30)40-34(22)42)15-19-8-14-31-29(17-19)41-35-23-10-12-27(39)21-4-2-6-25(33(21)23)37(45)43(31)35/h1-14,16-17H,15,38-39H2
InChIKey
NIXMYOVVMNDVLE-UHFFFAOYSA-N
Compound name
17-amino-6-[(17-amino-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-6-yl)methyl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.1804 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.18768 229.3
[M+Na]+ 605.16962 242.0
[M-H]- 581.17312 238.9
[M+NH4]+ 600.21422 236.8
[M+K]+ 621.14356 232.3
[M+H-H2O]+ 565.17766 214.8
[M+HCOO]- 627.17860 242.6
[M+CH3COO]- 641.19425 235.8
[M+Na-2H]- 603.15507 234.8
[M]+ 582.17985 238.3
[M]- 582.18095 238.3
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.