CID 6914648

Methyl n-[(2s,3r)-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanoyl]-d-alanyl-d-leucinate

Structural Information

Molecular Formula
C22H35N3O5
SMILES
C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)OC)NC(=O)[C@H]([C@@H](C1=CC=C(C=C1)C(C)C)N)O
InChI
InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1
InChIKey
WIWZNHHLFMPGGO-PIKADFDJSA-N
Compound name
methyl (2R)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-3-(4-propan-2-ylphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.25766 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26494 203.4
[M+Na]+ 444.24688 204.9
[M+NH4]+ 439.29148 204.3
[M+K]+ 460.22082 205.7
[M-H]- 420.25038 200.9
[M+Na-2H]- 442.23233 200.9
[M]+ 421.25711 201.8
[M]- 421.25821 201.8
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.