CID 481919

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

Structural Information

Molecular Formula
C31H45N3O6
SMILES
CC(C)(C)C(=O)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/C31H45N3O6/c1-30(2,3)27(37)28(38)33-23(17-21-13-9-7-10-14-21)25(35)19-32-20-26(36)24(18-22-15-11-8-12-16-22)34-29(39)40-31(4,5)6/h7-16,23-26,32,35-36H,17-20H2,1-6H3,(H,33,38)(H,34,39)/t23-,24-,25+,26+/m0/s1
InChIKey
OSUYCVFQKKQECM-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-oxobutanoyl)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

555.3308 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.33808 234.7
[M+Na]+ 578.32002 229.2
[M-H]- 554.32352 235.8
[M+NH4]+ 573.36462 235.5
[M+K]+ 594.29396 229.4
[M+H-H2O]+ 538.32806 225.5
[M+HCOO]- 600.32900 245.1
[M+CH3COO]- 614.34465 256.8
[M+Na-2H]- 576.30547 230.3
[M]+ 555.33025 234.5
[M]- 555.33135 234.5
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.