CID 3009873

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]-4-[(1,1-dimethylbutyl)amino]-1-methyl-

Structural Information

Molecular Formula
C29H44N8O3
SMILES
CCCC(C)(C)NC1=CN(C(=C1)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C)C
InChI
InChI=1S/C29H44N8O3/c1-9-11-29(2,3)33-22-16-25(37(8)19-22)28(40)32-21-15-24(36(7)18-21)27(39)31-20-14-23(35(6)17-20)26(38)30-12-10-13-34(4)5/h14-19,33H,9-13H2,1-8H3,(H,30,38)(H,31,39)(H,32,40)
InChIKey
QWVLJLXZQKVLDP-UHFFFAOYSA-N
Compound name
N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-(2-methylpentan-2-ylamino)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

552.35364 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.36092 237.0
[M+Na]+ 575.34286 238.3
[M-H]- 551.34636 246.8
[M+NH4]+ 570.38746 242.7
[M+K]+ 591.31680 237.0
[M+H-H2O]+ 535.35090 226.8
[M+HCOO]- 597.35184 259.5
[M+CH3COO]- 611.36749 269.7
[M+Na-2H]- 573.32831 231.6
[M]+ 552.35309 243.6
[M]- 552.35419 243.6
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.