CID 457912

Wmc-50

Structural Information

Molecular Formula
C37H35N9O2
SMILES
C1CN(CCN1CCCNC2=C3C4=C(C=C2)N=CN4C5=CC=CC=C5C3=O)CCCNC6=C7C8=C(C=C6)N=NN8C9=CC=CC=C9C7=O
InChI
InChI=1S/C37H35N9O2/c47-36-24-7-1-3-9-30(24)45-23-40-28-13-11-26(32(36)34(28)45)38-15-5-17-43-19-21-44(22-20-43)18-6-16-39-27-12-14-29-35-33(27)37(48)25-8-2-4-10-31(25)46(35)42-41-29/h1-4,7-14,23,38-39H,5-6,15-22H2
InChIKey
MQFWSJLJVULXGV-UHFFFAOYSA-N
Compound name
10-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

637.2914 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.29868 236.5
[M+Na]+ 660.28062 243.7
[M-H]- 636.28412 242.2
[M+NH4]+ 655.32522 236.3
[M+K]+ 676.25456 232.8
[M+H-H2O]+ 620.28866 220.2
[M+HCOO]- 682.28960 245.1
[M+CH3COO]- 696.30525 239.5
[M+Na-2H]- 658.26607 240.6
[M]+ 637.29085 242.7
[M]- 637.29195 242.7
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