CID 3009879

1h-pyrrole-2-carboxamide, n-[5-[[[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-1-methyl-4-[[[5-(methylamino)-3-thienyl]carbonyl]amino]-

Structural Information

Molecular Formula
C29H37N9O4S
SMILES
CNC1=CC(=CS1)C(=O)NC2=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/C29H37N9O4S/c1-30-25-10-18(17-43-25)26(39)32-19-12-23(37(5)14-19)28(41)34-21-13-24(38(6)16-21)29(42)33-20-11-22(36(4)15-20)27(40)31-8-7-9-35(2)3/h10-17,30H,7-9H2,1-6H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)
InChIKey
QRIZKUNJSLCVST-UHFFFAOYSA-N
Compound name
N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[5-(methylamino)thiophene-3-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.2689 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.27618 243.2
[M+Na]+ 630.25812 245.5
[M-H]- 606.26162 258.2
[M+NH4]+ 625.30272 248.7
[M+K]+ 646.23206 244.9
[M+H-H2O]+ 590.26616 234.4
[M+HCOO]- 652.26710 266.1
[M+CH3COO]- 666.28275 275.4
[M+Na-2H]- 628.24357 236.9
[M]+ 607.26835 252.8
[M]- 607.26945 252.8
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.