CID 488871

3-isothiazolecarboxamide, 4,5-dichloro-n-[1-methyl-5-[[[1-methyl-5-[[[1-methyl-5-[[[(3e)-3-(methylamino)-3-(methylimino)propyl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]amino]carbonyl]-1h-pyrrol-3-yl]-

Structural Information

Molecular Formula
C27H30Cl2N10O4S
SMILES
CNC(=NC)CCNC(=O)C1=CC(=CN1C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)Cl
InChI
InChI=1S/C27H30Cl2N10O4S/c1-30-20(31-2)6-7-32-24(40)17-8-14(11-37(17)3)33-25(41)18-9-15(12-38(18)4)34-26(42)19-10-16(13-39(19)5)35-27(43)22-21(28)23(29)44-36-22/h8-13H,6-7H2,1-5H3,(H,30,31)(H,32,40)(H,33,41)(H,34,42)(H,35,43)
InChIKey
WVIWBUAWNUCATA-UHFFFAOYSA-N
Compound name
4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-[[3-(methylamino)-3-methyliminopropyl]carbamoyl]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

660.1549 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.16218 257.8
[M+Na]+ 683.14412 262.7
[M-H]- 659.14762 271.9
[M+NH4]+ 678.18872 261.8
[M+K]+ 699.11806 260.0
[M+H-H2O]+ 643.15216 249.6
[M+HCOO]- 705.15310 271.0
[M+CH3COO]- 719.16875 277.3
[M+Na-2H]- 681.12957 250.0
[M]+ 660.15435 269.9
[M]- 660.15545 269.9
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.