CID 488869

3-isothiazolecarboxamide,5-[(2-aminoethyl)amino]-4-chloro-n-[5-[[[5-[[[5- [[[2-(4,5-dihydro-1h-imidazol-2-yl)ethyl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-

Structural Information

Molecular Formula
C29H35ClN12O4S
SMILES
CN1C=C(C=C1C(=O)NCCC2=NCCN2)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCN
InChI
InChI=1S/C29H35ClN12O4S/c1-40-13-16(10-19(40)25(43)34-6-4-22-32-8-9-33-22)36-26(44)20-11-17(14-41(20)2)37-27(45)21-12-18(15-42(21)3)38-28(46)24-23(30)29(47-39-24)35-7-5-31/h10-15,35H,4-9,31H2,1-3H3,(H,32,33)(H,34,43)(H,36,44)(H,37,45)(H,38,46)
InChIKey
KUPSRDTXKVLQNA-UHFFFAOYSA-N
Compound name
5-(2-aminoethylamino)-4-chloro-N-[5-[[5-[[5-[2-(4,5-dihydro-1H-imidazol-2-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.2313 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.23858 238.9
[M+Na]+ 705.22052 248.7
[M-H]- 681.22402 236.6
[M+NH4]+ 700.26512 243.0
[M+K]+ 721.19446 251.8
[M+H-H2O]+ 665.22856 219.6
[M+HCOO]- 727.22950 243.8
[M+CH3COO]- 741.24515 247.0
[M+Na-2H]- 703.20597 240.8
[M]+ 682.23075 272.2
[M]- 682.23185 272.2
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.