CID 155802193

(2s,3s)-n-[(3s)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide

Structural Information

Molecular Formula
C22H35N5O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H]1CCCN(C1O)C(=N)N)NC(=O)C(CCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C22H35N5O5/c1-3-13(2)18(20(31)25-16-5-4-12-27(21(16)32)22(23)24)26-19(30)17(29)11-8-14-6-9-15(28)10-7-14/h6-7,9-10,13,16-18,21,28-29,32H,3-5,8,11-12H2,1-2H3,(H3,23,24)(H,25,31)(H,26,30)/t13-,16-,17?,18-,21?/m0/s1
InChIKey
MKNWXPPWASGIJB-MBFYVNQYSA-N
Compound name
(2S,3S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.26382 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.27110 207.7
[M+Na]+ 472.25304 204.5
[M-H]- 448.25654 206.9
[M+NH4]+ 467.29764 210.9
[M+K]+ 488.22698 203.2
[M+H-H2O]+ 432.26108 198.6
[M+HCOO]- 494.26202 218.5
[M+CH3COO]- 508.27767 240.2
[M+Na-2H]- 470.23849 200.3
[M]+ 449.26327 199.1
[M]- 449.26437 199.1
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.