CID 3009886

Chembl67810

Structural Information

Molecular Formula
C26H36N8O4S
SMILES
CC(C)C1=C(N=C(S1)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C)C(=O)NCCCN(C)C
InChI
InChI=1S/C26H36N8O4S/c1-15(2)22-21(25(38)27-9-8-10-32(4)5)30-26(39-22)31-24(37)20-12-18(14-34(20)7)29-23(36)19-11-17(13-33(19)6)28-16(3)35/h11-15H,8-10H2,1-7H3,(H,27,38)(H,28,35)(H,29,36)(H,30,31,37)
InChIKey
BWUYSJXUFSBRNE-UHFFFAOYSA-N
Compound name
2-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.258 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26528 235.8
[M+Na]+ 579.24722 238.0
[M-H]- 555.25072 246.0
[M+NH4]+ 574.29182 241.8
[M+K]+ 595.22116 237.1
[M+H-H2O]+ 539.25526 226.7
[M+HCOO]- 601.25620 254.3
[M+CH3COO]- 615.27185 266.6
[M+Na-2H]- 577.23267 227.9
[M]+ 556.25745 244.0
[M]- 556.25855 244.0
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.