CID 488838

Chembl315604

Structural Information

Molecular Formula
C30H40ClN11O4S
SMILES
CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NSC(=C4Cl)NCCCN
InChI
InChI=1S/C30H40ClN11O4S/c1-39(2)11-7-10-33-26(43)21-12-18(15-40(21)3)35-27(44)22-13-19(16-41(22)4)36-28(45)23-14-20(17-42(23)5)37-29(46)25-24(31)30(47-38-25)34-9-6-8-32/h12-17,34H,6-11,32H2,1-5H3,(H,33,43)(H,35,44)(H,36,45)(H,37,46)
InChIKey
FVZWZXFKXWYKQG-UHFFFAOYSA-N
Compound name
5-(3-aminopropylamino)-4-chloro-N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-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

1
References

0
Patents

685.2674 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.27468 249.8
[M+Na]+ 708.25662 259.6
[M-H]- 684.26012 250.5
[M+NH4]+ 703.30122 255.0
[M+K]+ 724.23056 260.8
[M+H-H2O]+ 668.26466 231.4
[M+HCOO]- 730.26560 255.6
[M+CH3COO]- 744.28125 288.7
[M+Na-2H]- 706.24207 262.3
[M]+ 685.26685 289.0
[M]- 685.26795 289.0
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.