CID 481994

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

Structural Information

Molecular Formula
C33H51N3O6
SMILES
CC(C)(C)C(CCO)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
InChI
InChI=1S/C33H51N3O6/c1-32(2,3)25(17-18-37)30(40)35-26(19-23-13-9-7-10-14-23)28(38)21-34-22-29(39)27(20-24-15-11-8-12-16-24)36-31(41)42-33(4,5)6/h7-16,25-29,34,37-39H,17-22H2,1-6H3,(H,35,40)(H,36,41)/t25?,26-,27-,28+,29+/m0/s1
InChIKey
KEWSNJKYAZQEEO-FAJFXTHDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[2-(2-hydroxyethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.3778 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.38508 243.3
[M+Na]+ 608.36702 236.2
[M-H]- 584.37052 242.7
[M+NH4]+ 603.41162 242.3
[M+K]+ 624.34096 236.2
[M+H-H2O]+ 568.37506 234.0
[M+HCOO]- 630.37600 251.4
[M+CH3COO]- 644.39165 261.0
[M+Na-2H]- 606.35247 237.6
[M]+ 585.37725 242.7
[M]- 585.37835 242.7
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.