CID 389091

Nsc684750

Structural Information

Molecular Formula
C40H51N13O7
SMILES
CC(=O)NC1=CN(C(=C1)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCC(=O)NCCCN(C)C)C)C)C)C)C
InChI
InChI=1S/C40H51N13O7/c1-24(54)43-25-14-31(50(5)19-25)37(57)45-27-16-33(52(7)21-27)39(59)47-29-18-34(53(8)23-29)40(60)46-28-17-32(51(6)22-28)38(58)44-26-15-30(49(4)20-26)36(56)42-12-10-35(55)41-11-9-13-48(2)3/h14-23H,9-13H2,1-8H3,(H,41,55)(H,42,56)(H,43,54)(H,44,58)(H,45,57)(H,46,60)(H,47,59)
InChIKey
IKFKORDAZLKCCD-UHFFFAOYSA-N
Compound name
4-acetamido-N-[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.40344 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.41072 283.5
[M+Na]+ 848.39266 290.0
[M-H]- 824.39616 285.7
[M+NH4]+ 843.43726 287.8
[M+K]+ 864.36660 292.7
[M+H-H2O]+ 808.40070 262.1
[M+HCOO]- 870.40164 287.5
[M+CH3COO]- 884.41729 289.5
[M+Na-2H]- 846.37811 294.0
[M]+ 825.40289 322.9
[M]- 825.40399 322.9
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.