CID 3009888

4-thiazolecarboxamide, n-[5-[[[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-2-(formylamino)-5-methyl-

Structural Information

Molecular Formula
C23H30N8O4S
SMILES
CC1=C(N=C(S1)NC=O)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C
InChI
InChI=1S/C23H30N8O4S/c1-14-19(28-23(36-14)25-13-32)22(35)27-16-10-18(31(5)12-16)21(34)26-15-9-17(30(4)11-15)20(33)24-7-6-8-29(2)3/h9-13H,6-8H2,1-5H3,(H,24,33)(H,26,34)(H,27,35)(H,25,28,32)
InChIKey
SNPSYZCBYJNWMC-UHFFFAOYSA-N
Compound name
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-formamido-5-methyl-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.21106 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.21834 222.6
[M+Na]+ 537.20028 226.8
[M-H]- 513.20378 232.9
[M+NH4]+ 532.24488 230.3
[M+K]+ 553.17422 224.8
[M+H-H2O]+ 497.20832 213.2
[M+HCOO]- 559.20926 244.0
[M+CH3COO]- 573.22491 257.2
[M+Na-2H]- 535.18573 217.5
[M]+ 514.21051 230.9
[M]- 514.21161 230.9
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.