CID 513439

Chembl102341

Structural Information

Molecular Formula
C37H43N11O7
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)CCOC4=C(C=C5C(=C4)N=C[C@@H]6CCCN6C5=O)OC
InChI
InChI=1S/C37H43N11O7/c1-45-19-22(13-27(45)34(50)40-9-7-32(38)39)43-36(52)29-14-23(20-47(29)3)44-35(51)28-12-21(18-46(28)2)42-33(49)8-11-55-31-16-26-25(15-30(31)54-4)37(53)48-10-5-6-24(48)17-41-26/h12-20,24H,5-11H2,1-4H3,(H3,38,39)(H,40,50)(H,42,49)(H,43,52)(H,44,51)/t24-/m0/s1
InChIKey
GJXSTSJBWPTDMU-DEOSSOPVSA-N
Compound name
4-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

753.3347 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.34198 255.0
[M+Na]+ 776.32392 255.0
[M-H]- 752.32742 249.6
[M+NH4]+ 771.36852 254.3
[M+K]+ 792.29786 249.0
[M+H-H2O]+ 736.33196 231.2
[M+HCOO]- 798.33290 255.0
[M+CH3COO]- 812.34855 258.0
[M+Na-2H]- 774.30937 258.7
[M]+ 753.33415 279.9
[M]- 753.33525 279.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.