CID 456016

Isobutyl (2s)-2-[[(2r,3r)-4-[[(1s)-1-benzyl-2-isobutoxy-2-oxo-ethyl]amino]-2,3-dihydroxy-4-oxo-butanoyl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C30H40N2O8
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C)O)O
InChI
InChI=1S/C30H40N2O8/c1-19(2)17-39-29(37)23(15-21-11-7-5-8-12-21)31-27(35)25(33)26(34)28(36)32-24(30(38)40-18-20(3)4)16-22-13-9-6-10-14-22/h5-14,19-20,23-26,33-34H,15-18H2,1-4H3,(H,31,35)(H,32,36)/t23-,24-,25+,26+/m0/s1
InChIKey
UAMUURIJBKVASR-QEGGNFSNSA-N
Compound name
2-methylpropyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.27844 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.28572 235.2
[M+Na]+ 579.26766 229.3
[M-H]- 555.27116 236.1
[M+NH4]+ 574.31226 235.4
[M+K]+ 595.24160 230.9
[M+H-H2O]+ 539.27570 225.3
[M+HCOO]- 601.27664 245.6
[M+CH3COO]- 615.29229 254.7
[M+Na-2H]- 577.25311 224.7
[M]+ 556.27789 236.7
[M]- 556.27899 236.7
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.