CID 506717

L-leucinamide, n-[(1-oxido-4-pyridinyl)carbonyl]-l-valyl-l-valyl-n1-[(1s)-1-formylpropyl]-

Structural Information

Molecular Formula
C26H41N5O6
SMILES
CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C1=CC=[N+](C=C1)[O-]
InChI
InChI=1S/C26H41N5O6/c1-8-19(14-32)27-24(34)20(13-15(2)3)28-25(35)21(16(4)5)30-26(36)22(17(6)7)29-23(33)18-9-11-31(37)12-10-18/h9-12,14-17,19-22H,8,13H2,1-7H3,(H,27,34)(H,28,35)(H,29,33)(H,30,36)/t19-,20-,21-,22-/m0/s1
InChIKey
FLFPVPHCWMLHCZ-CMOCDZPBSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.30566 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.31294 223.0
[M+Na]+ 542.29488 238.5
[M-H]- 518.29838 235.3
[M+NH4]+ 537.33948 236.7
[M+K]+ 558.26882 234.1
[M+H-H2O]+ 502.30292 218.9
[M+HCOO]- 564.30386 212.6
[M+CH3COO]- 578.31951 248.5
[M+Na-2H]- 540.28033 217.1
[M]+ 519.30511 212.5
[M]- 519.30621 212.5
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.