CID 481850

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

Structural Information

Molecular Formula
C33H51N5O6
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)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)N
InChI
InChI=1S/C33H51N5O6/c1-21(2)29(38-30(41)22(3)34)31(42)36-25(17-23-13-9-7-10-14-23)27(39)19-35-20-28(40)26(18-24-15-11-8-12-16-24)37-32(43)44-33(4,5)6/h7-16,21-22,25-29,35,39-40H,17-20,34H2,1-6H3,(H,36,42)(H,37,43)(H,38,41)/t22-,25-,26-,27+,28+,29-/m0/s1
InChIKey
VORCSYKOCORXPX-BLNKGGASSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]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

613.3839 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.39118 249.4
[M+Na]+ 636.37312 240.3
[M-H]- 612.37662 249.6
[M+NH4]+ 631.41772 229.1
[M+K]+ 652.34706 243.0
[M+H-H2O]+ 596.38116 239.3
[M+HCOO]- 658.38210 209.3
[M+CH3COO]- 672.39775 275.1
[M+Na-2H]- 634.35857 240.0
[M]+ 613.38335 246.3
[M]- 613.38445 246.3
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.