CID 481925

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

Structural Information

Molecular Formula
C33H50N4O7
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)O
InChI
InChI=1S/C33H50N4O7/c1-21(2)29(37-30(41)22(3)38)31(42)35-25(17-23-13-9-7-10-14-23)27(39)19-34-20-28(40)26(18-24-15-11-8-12-16-24)36-32(43)44-33(4,5)6/h7-16,21-22,25-29,34,38-40H,17-20H2,1-6H3,(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,27-,28-,29+/m1/s1
InChIKey
NZYPIODPAPXDGP-UIGHNNBESA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3679 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.37518 248.1
[M+Na]+ 637.35712 239.1
[M-H]- 613.36062 247.3
[M+NH4]+ 632.40172 231.4
[M+K]+ 653.33106 241.7
[M+H-H2O]+ 597.36516 238.4
[M+HCOO]- 659.36610 212.0
[M+CH3COO]- 673.38175 270.3
[M+Na-2H]- 635.34257 238.8
[M]+ 614.36735 246.2
[M]- 614.36845 246.2
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.