CID 484312

(2r,3s)-3-[2-(2-acetylamino-3-phenyl-propanoylamino)-3-methyl-butanoylamino]-2-hydroxy-4-phenyl-butyric acid methyl ester

Structural Information

Molecular Formula
C27H35N3O6
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)OC)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C
InChI
InChI=1S/C27H35N3O6/c1-17(2)23(30-25(33)22(28-18(3)31)16-20-13-9-6-10-14-20)26(34)29-21(24(32)27(35)36-4)15-19-11-7-5-8-12-19/h5-14,17,21-24,32H,15-16H2,1-4H3,(H,28,31)(H,29,34)(H,30,33)/t21-,22?,23?,24+/m0/s1
InChIKey
RAPCZPAJYRHDAA-FPPAHVCDSA-N
Compound name
methyl (2R,3S)-3-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.2526 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.25988 222.6
[M+Na]+ 520.24182 218.3
[M-H]- 496.24532 225.4
[M+NH4]+ 515.28642 225.9
[M+K]+ 536.21576 218.9
[M+H-H2O]+ 480.24986 212.6
[M+HCOO]- 542.25080 237.1
[M+CH3COO]- 556.26645 248.6
[M+Na-2H]- 518.22727 215.0
[M]+ 497.25205 222.0
[M]- 497.25315 222.0
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.