CID 6857702

4-methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide

Structural Information

Molecular Formula
C20H36N6O3S
SMILES
CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)C1=NC=CS1
InChI
InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
InChIKey
ZXELQWLUDMEUHS-HOCLYGCPSA-N
Compound name
N-[(2S)-1-[[(2S)-5-(diaminomethylamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.25696 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26424 210.2
[M+Na]+ 463.24618 206.4
[M-H]- 439.24968 209.6
[M+NH4]+ 458.29078 217.1
[M+K]+ 479.22012 205.9
[M+H-H2O]+ 423.25422 200.2
[M+HCOO]- 485.25516 221.9
[M+CH3COO]- 499.27081 244.3
[M+Na-2H]- 461.23163 201.0
[M]+ 440.25641 208.5
[M]- 440.25751 208.5
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.