CID 481975

[1r*,2s*(2s*,3r*)]-n-[3-[[(1,1-dimethyethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydrroxy-1-(phenylmethyl)propyl]-n,n-(n-formyl-l-alanyl)-3-methyl-l-valinamide

Structural Information

Molecular Formula
C35H53N5O7
SMILES
C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)C(C)(C)C)NC=O
InChI
InChI=1S/C35H53N5O7/c1-23(37-22-41)31(44)40-30(34(2,3)4)32(45)38-26(18-24-14-10-8-11-15-24)28(42)20-36-21-29(43)27(19-25-16-12-9-13-17-25)39-33(46)47-35(5,6)7/h8-17,22-23,26-30,36,42-43H,18-21H2,1-7H3,(H,37,41)(H,38,45)(H,39,46)(H,40,44)/t23-,26-,27-,28+,29+,30+/m0/s1
InChIKey
UBIMNWPAZKAUQY-CXLOXOKCSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-formamidopropanoyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.3945 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.40178 224.3
[M+Na]+ 678.38372 240.3
[M-H]- 654.38722 239.4
[M+NH4]+ 673.42832 234.1
[M+K]+ 694.35766 233.9
[M+H-H2O]+ 638.39176 244.6
[M+HCOO]- 700.39270 216.3
[M+CH3COO]- 714.40835 281.1
[M+Na-2H]- 676.36917 277.6
[M]+ 655.39395 215.8
[M]- 655.39505 215.8
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.