CID 482007

[1r*,2s*(2s*,3r*)]-n-[[3-[[(1,1-dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-[4-[2-(2-pyridinyl)-ethoxy]phenyl]butyl]amino]-2-hydroxy-1-phenylmethyl)propyl]-n,n-(methoxycarbonyl)-3-methyl-l- valinamide

Structural Information

Molecular Formula
C40H57N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCC3=CC=CC=N3)NC(=O)OC(C)(C)C)O)O)NC(=O)OC
InChI
InChI=1S/C40H57N5O8/c1-39(2,3)35(45-37(49)51-7)36(48)43-31(23-27-13-9-8-10-14-27)33(46)25-41-26-34(47)32(44-38(50)53-40(4,5)6)24-28-16-18-30(19-17-28)52-22-20-29-15-11-12-21-42-29/h8-19,21,31-35,41,46-47H,20,22-26H2,1-7H3,(H,43,48)(H,44,50)(H,45,49)/t31-,32-,33+,34+,35+/m0/s1
InChIKey
OZJLWVCIANYTFS-YQAAHHDASA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-[4-(2-pyridin-2-ylethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.4207 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.42798 269.0
[M+Na]+ 758.40992 259.0
[M-H]- 734.41342 271.2
[M+NH4]+ 753.45452 244.6
[M+K]+ 774.38386 262.0
[M+H-H2O]+ 718.41796 257.2
[M+HCOO]- 780.41890 233.4
[M+CH3COO]- 794.43455 290.7
[M+Na-2H]- 756.39537 286.3
[M]+ 735.42015 271.2
[M]- 735.42125 271.2
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.