CID 16175463

Dtxsid50888653

Structural Information

Molecular Formula
C50H26N10O5
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C4C3=CC(=C5N=NC6=CC=C(C=C6)C7=NN=C(O7)C8=CC=C(C=C8)N=NC9=C(C=C1C2=C9C=CC=C2C(=O)N2C1=NC1=CC=CC=C12)O)O
InChI
InChI=1S/C50H26N10O5/c61-39-23-33-41-29(7-5-9-31(41)49(63)59-37-13-3-1-11-35(37)51-45(33)59)43(39)55-53-27-19-15-25(16-20-27)47-57-58-48(65-47)26-17-21-28(22-18-26)54-56-44-30-8-6-10-32-42(30)34(24-40(44)62)46-52-36-12-2-4-14-38(36)60(46)50(32)64/h1-24,61-62H
InChIKey
BDOSIGRKYYLSHE-UHFFFAOYSA-N
Compound name
18-hydroxy-17-[[4-[5-[4-[(18-hydroxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-17-yl)diazenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]diazenyl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

846.20874 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.21602 231.0
[M+Na]+ 869.19796 245.4
[M-H]- 845.20146 231.0
[M+NH4]+ 864.24256 237.6
[M+K]+ 885.17190 239.3
[M+H-H2O]+ 829.20600 219.7
[M+HCOO]- 891.20694 239.1
[M+CH3COO]- 905.22259 242.3
[M+Na-2H]- 867.18341 237.0
[M]+ 846.20819 274.1
[M]- 846.20929 274.1
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

patents stripe