CID 479280

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

Structural Information

Molecular Formula
C25H28N10O7S4
SMILES
C1=C(N=C(S1)NC(=O)CCCCCN)C(=O)NC2=NC(=CS2)C(=O)NC3=NC(=CS3)C(=O)NC4=NC(=CS4)C(=O)NCC(CO)O
InChI
InChI=1S/C25H28N10O7S4/c26-5-3-1-2-4-17(38)32-22-29-14(9-43-22)19(40)34-24-31-16(11-45-24)21(42)35-25-30-15(10-46-25)20(41)33-23-28-13(8-44-23)18(39)27-6-12(37)7-36/h8-12,36-37H,1-7,26H2,(H,27,39)(H,28,33,41)(H,29,32,38)(H,30,35,42)(H,31,34,40)
InChIKey
OFICSEMHJAPFQV-UHFFFAOYSA-N
Compound name
2-(6-aminohexanoylamino)-N-[4-[[4-[[4-(2,3-dihydroxypropylcarbamoyl)-1,3-thiazol-2-yl]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

708.10254 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.10982 256.5
[M+Na]+ 731.09176 268.4
[M-H]- 707.09526 258.6
[M+NH4]+ 726.13636 263.0
[M+K]+ 747.06570 268.9
[M+H-H2O]+ 691.09980 241.2
[M+HCOO]- 753.10074 263.4
[M+CH3COO]- 767.11639 265.9
[M+Na-2H]- 729.07721 264.5
[M]+ 708.10199 302.4
[M]- 708.10309 302.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.