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
2
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 207.5
[M+Na]+ 444.24688 205.6
[M-H]- 420.25038 207.6
[M+NH4]+ 439.29148 214.9
[M+K]+ 460.22082 206.8
[M+H-H2O]+ 404.25492 199.4
[M+HCOO]- 466.25586 221.4
[M+CH3COO]- 480.27151 238.3
[M+Na-2H]- 442.23233 197.3
[M]+ 421.25711 206.5
[M]- 421.25821 206.5
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.