CID 481922

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

Structural Information

Molecular Formula
C33H50N4O8
SMILES
CC(C)[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)NC(=O)OCCO
InChI
InChI=1S/C33H50N4O8/c1-22(2)29(37-31(42)44-17-16-38)30(41)35-25(18-23-12-8-6-9-13-23)27(39)20-34-21-28(40)26(19-24-14-10-7-11-15-24)36-32(43)45-33(3,4)5/h6-15,22,25-29,34,38-40H,16-21H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)/t25-,26-,27+,28+,29-/m0/s1
InChIKey
XJWZNNGIPSVMOJ-NGMHNTOLSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-(2-hydroxyethoxycarbonylamino)-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

630.36285 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.37013 250.2
[M+Na]+ 653.35207 241.1
[M-H]- 629.35557 237.9
[M+NH4]+ 648.39667 234.6
[M+K]+ 669.32601 243.9
[M+H-H2O]+ 613.36011 239.9
[M+HCOO]- 675.36105 218.2
[M+CH3COO]- 689.37670 271.0
[M+Na-2H]- 651.33752 242.4
[M]+ 630.36230 218.0
[M]- 630.36340 218.0
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.