CID 482924

2-(6-aminohexanoylamino)-n-[4-[[4-[[(2s)-2,3-dihydroxypropyl]carbamoyl]thiazol-2-yl]carbamoyl]thiazol-2-yl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C21H26N8O6S3
SMILES
C1=C(N=C(S1)NC(=O)CCCCCN)C(=O)NC2=NC(=CS2)C(=O)NC3=NC(=CS3)C(=O)NC[C@@H](CO)O
InChI
InChI=1S/C21H26N8O6S3/c22-5-3-1-2-4-15(32)27-19-25-13(9-36-19)17(34)29-21-26-14(10-38-21)18(35)28-20-24-12(8-37-20)16(33)23-6-11(31)7-30/h8-11,30-31H,1-7,22H2,(H,23,33)(H,24,28,35)(H,25,27,32)(H,26,29,34)/t11-/m0/s1
InChIKey
KPWPRVLQMCBWLC-NSHDSACASA-N
Compound name
2-(6-aminohexanoylamino)-N-[4-[[4-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.1138 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.12108 217.6
[M+Na]+ 605.10302 218.0
[M-H]- 581.10652 220.9
[M+NH4]+ 600.14762 220.0
[M+K]+ 621.07696 213.5
[M+H-H2O]+ 565.11106 210.9
[M+HCOO]- 627.11200 223.6
[M+CH3COO]- 641.12765 252.7
[M+Na-2H]- 603.08847 216.9
[M]+ 582.11325 220.6
[M]- 582.11435 220.6
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.