CID 501440

2-[3-(1-ethoxycarbonyl-2-methyl-butylcarbamoyl)-2,3-dihydroxy-propionylamino]-3-methyl-pentanoic acid, ethyl ester

Structural Information

Molecular Formula
C20H36N2O8
SMILES
CC[C@H](C)[C@@H](C(=O)OCC)NC(=O)[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)OCC)O)O
InChI
InChI=1S/C20H36N2O8/c1-7-11(5)13(19(27)29-9-3)21-17(25)15(23)16(24)18(26)22-14(12(6)8-2)20(28)30-10-4/h11-16,23-24H,7-10H2,1-6H3,(H,21,25)(H,22,26)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKey
FHIQTDHNFANORM-QNILMXGZSA-N
Compound name
ethyl (2S,3S)-2-[[(2S,3S)-4-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]amino]-2,3-dihydroxy-4-oxobutanoyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.24716 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25444 210.2
[M+Na]+ 455.23638 221.0
[M-H]- 431.23988 219.0
[M+NH4]+ 450.28098 221.8
[M+K]+ 471.21032 217.1
[M+H-H2O]+ 415.24442 213.1
[M+HCOO]- 477.24536 197.8
[M+CH3COO]- 491.26101 233.9
[M+Na-2H]- 453.22183 203.4
[M]+ 432.24661 205.2
[M]- 432.24771 205.2
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.