CID 5289214

N-[1-(4-carbamimidoyl-benzylcarbamoyl)-3-methylsulfanyl-propyl]-3-hydroxy-2-propoxyamino-butyramid

Structural Information

Molecular Formula
C20H33N5O5S2
SMILES
CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCC1=CC=C(C=C1)C(=N)N
InChI
InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1
InChIKey
AIIJKVORRBMJHS-RRQGHBQHSA-N
Compound name
(2R,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxy-2-(propylsulfonylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

487.19232 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.19960 210.1
[M+Na]+ 510.18154 206.4
[M-H]- 486.18504 208.0
[M+NH4]+ 505.22614 213.8
[M+K]+ 526.15548 202.3
[M+H-H2O]+ 470.18958 200.4
[M+HCOO]- 532.19052 216.1
[M+CH3COO]- 546.20617 246.8
[M+Na-2H]- 508.16699 206.8
[M]+ 487.19177 208.9
[M]- 487.19287 208.9
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.