CID 488857

3-isothiazolecarboxamide, 5-[(3-aminopropyl)amino]-4-chloro-n-[1-methyl-5-[[[1-methyl-5-[[[1-methyl-5-(1-piperidinylcarbonyl)-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]-

Structural Information

Molecular Formula
C30H37ClN10O4S
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)N3CCCCC3)C)NC(=O)C4=CC(=CN4C)NC(=O)C5=NSC(=C5Cl)NCCCN
InChI
InChI=1S/C30H37ClN10O4S/c1-38-15-18(12-21(38)27(43)35-20-14-23(40(3)17-20)30(45)41-10-5-4-6-11-41)34-26(42)22-13-19(16-39(22)2)36-28(44)25-24(31)29(46-37-25)33-9-7-8-32/h12-17,33H,4-11,32H2,1-3H3,(H,34,42)(H,35,43)(H,36,44)
InChIKey
DGZVORAYYBVEML-UHFFFAOYSA-N
Compound name
5-(3-aminopropylamino)-4-chloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.24084 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.24812 247.7
[M+Na]+ 691.23006 250.4
[M-H]- 667.23356 261.8
[M+NH4]+ 686.27466 248.7
[M+K]+ 707.20400 247.2
[M+H-H2O]+ 651.23810 239.5
[M+HCOO]- 713.23904 259.4
[M+CH3COO]- 727.25469 276.7
[M+Na-2H]- 689.21551 240.2
[M]+ 668.24029 254.2
[M]- 668.24139 254.2
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.