CID 3009874

1h-pyrrole-2-carboxamide, n-[3-(dimethylamino)propyl]-1-methyl-4-[[[1-methyl-4-[[[1-methyl-4-[(2-methylphenyl)amino]-1h-pyrrol-2-yl]carbonyl]amino]-1h-pyrrol-2-yl]carbonyl]amino]-

Structural Information

Molecular Formula
C30H38N8O3
SMILES
CC1=CC=CC=C1NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCCN(C)C)C)C)C
InChI
InChI=1S/C30H38N8O3/c1-20-10-7-8-11-24(20)32-21-14-26(37(5)17-21)29(40)34-23-16-27(38(6)19-23)30(41)33-22-15-25(36(4)18-22)28(39)31-12-9-13-35(2)3/h7-8,10-11,14-19,32H,9,12-13H2,1-6H3,(H,31,39)(H,33,41)(H,34,40)
InChIKey
MSUOMVMXRUTRCK-UHFFFAOYSA-N
Compound name
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(2-methylanilino)pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.3067 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.31398 234.4
[M+Na]+ 581.29592 236.9
[M-H]- 557.29942 247.7
[M+NH4]+ 576.34052 239.4
[M+K]+ 597.26986 234.3
[M+H-H2O]+ 541.30396 223.2
[M+HCOO]- 603.30490 259.3
[M+CH3COO]- 617.32055 269.6
[M+Na-2H]- 579.28137 228.5
[M]+ 558.30615 240.2
[M]- 558.30725 240.2
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.