CID 488845

3-isothiazolecarboxamide, n-[5-[[[5-[[[5-[[(4-aminobutyl)amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-4-chloro-5-[[3-(dimethylamino)propyl]amino]-

Structural Information

Molecular Formula
C31H42ClN11O4S
SMILES
CN1C=C(C=C1C(=O)NCCCCN)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCCN(C)C
InChI
InChI=1S/C31H42ClN11O4S/c1-40(2)12-8-11-35-31-25(32)26(39-48-31)30(47)38-21-15-24(43(5)18-21)29(46)37-20-14-23(42(4)17-20)28(45)36-19-13-22(41(3)16-19)27(44)34-10-7-6-9-33/h13-18,35H,6-12,33H2,1-5H3,(H,34,44)(H,36,45)(H,37,46)(H,38,47)
InChIKey
CKERASDBEBIXPY-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[5-(4-aminobutylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-chloro-5-[3-(dimethylamino)propylamino]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.283 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.29028 252.6
[M+Na]+ 722.27222 262.4
[M-H]- 698.27572 253.4
[M+NH4]+ 717.31682 257.9
[M+K]+ 738.24616 263.5
[M+H-H2O]+ 682.28026 234.2
[M+HCOO]- 744.28120 258.4
[M+CH3COO]- 758.29685 291.2
[M+Na-2H]- 720.25767 265.2
[M]+ 699.28245 291.9
[M]- 699.28355 291.9
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.