CID 481934

[1s-[1r*.2s*(2s*,3r*),(r*)]]-[3-[[3-[[3,3-dimethyl-2-(formylamino)-1-oxobutyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H48N4O6
SMILES
CC(C)(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
InChI
InChI=1S/C32H48N4O6/c1-31(2,3)28(34-21-37)29(40)35-24(17-22-13-9-7-10-14-22)26(38)19-33-20-27(39)25(18-23-15-11-8-12-16-23)36-30(41)42-32(4,5)6/h7-16,21,24-28,33,38-39H,17-20H2,1-6H3,(H,34,37)(H,35,40)(H,36,41)/t24-,25-,26+,27+,28+/m0/s1
InChIKey
DBFUOAILVFJTCF-UZSVIBPSSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-formamido-3,3-dimethylbutanoyl]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

584.35736 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.36464 240.8
[M+Na]+ 607.34658 233.9
[M-H]- 583.35008 241.7
[M+NH4]+ 602.39118 240.1
[M+K]+ 623.32052 234.6
[M+H-H2O]+ 567.35462 231.1
[M+HCOO]- 629.35556 252.0
[M+CH3COO]- 643.37121 265.0
[M+Na-2H]- 605.33203 236.8
[M]+ 584.35681 240.2
[M]- 584.35791 240.2
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.