CID 6914647

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

Structural Information

Molecular Formula
C20H31N3O5
SMILES
CC1=CC=C(C=C1)[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)OC)O)N
InChI
InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1
InChIKey
BMHZOSJVDHAFEE-SVGFKBNWSA-N
Compound name
methyl (2R)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.22638 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23366 199.0
[M+Na]+ 416.21560 198.1
[M-H]- 392.21910 199.3
[M+NH4]+ 411.26020 207.5
[M+K]+ 432.18954 198.9
[M+H-H2O]+ 376.22364 190.8
[M+HCOO]- 438.22458 214.5
[M+CH3COO]- 452.24023 231.5
[M+Na-2H]- 414.20105 190.7
[M]+ 393.22583 197.8
[M]- 393.22693 197.8
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.