CID 15955297

L-leucine, n-[[(1s,2s,3s)-3-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl]amino]-2-hydroxycyclopentyl]acetyl]-, methyl ester

Structural Information

Molecular Formula
C22H39N3O7
SMILES
C[C@@H](C(=O)N[C@H]1CC[C@H]([C@@H]1O)CC(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H39N3O7/c1-12(2)10-16(20(29)31-7)24-17(26)11-14-8-9-15(18(14)27)25-19(28)13(3)23-21(30)32-22(4,5)6/h12-16,18,27H,8-11H2,1-7H3,(H,23,30)(H,24,26)(H,25,28)/t13-,14-,15-,16-,18-/m0/s1
InChIKey
JBIKVSDIKZOMBD-DNCCFGNJSA-N
Compound name
methyl (2S)-2-[[2-[(1S,2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentyl]acetyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.2788 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.28608 210.9
[M+Na]+ 480.26802 208.6
[M-H]- 456.27152 225.6
[M+NH4]+ 475.31262 225.1
[M+K]+ 496.24196 210.8
[M+H-H2O]+ 440.27606 204.4
[M+HCOO]- 502.27700 214.5
[M+CH3COO]- 516.29265 240.7
[M+Na-2H]- 478.25347 202.5
[M]+ 457.27825 209.8
[M]- 457.27935 209.8
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.