CID 481918

[1r*,2s*(2s*,3r*)]-n-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenymethyl)propyl]-l-valyl]-l-serinamide

Structural Information

Molecular Formula
C33H51N5O7
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)[C@H](CO)N
InChI
InChI=1S/C33H51N5O7/c1-21(2)29(38-30(42)24(34)20-39)31(43)36-25(16-22-12-8-6-9-13-22)27(40)18-35-19-28(41)26(17-23-14-10-7-11-15-23)37-32(44)45-33(3,4)5/h6-15,21,24-29,35,39-41H,16-20,34H2,1-5H3,(H,36,43)(H,37,44)(H,38,42)/t24-,25-,26-,27+,28+,29-/m0/s1
InChIKey
HUCGZKJTKZXMQV-AAVBVRJXSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]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

629.37885 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.38613 249.9
[M+Na]+ 652.36807 240.1
[M-H]- 628.37157 233.7
[M+NH4]+ 647.41267 227.2
[M+K]+ 668.34201 243.3
[M+H-H2O]+ 612.37611 239.9
[M+HCOO]- 674.37705 207.3
[M+CH3COO]- 688.39270 275.5
[M+Na-2H]- 650.35352 277.3
[M]+ 629.37830 281.3
[M]- 629.37940 281.3
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.