CID 5481293

178047-79-5

Structural Information

Molecular Formula
C32H47N3O6
SMILES
CC(C)[C@@H](C(=O)NCCOC)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H47N3O6/c1-22(2)28(30(38)33-17-18-40-6)35-29(37)25(19-23-13-9-7-10-14-23)21-27(36)26(20-24-15-11-8-12-16-24)34-31(39)41-32(3,4)5/h7-16,22,25-28,36H,17-21H2,1-6H3,(H,33,38)(H,34,39)(H,35,37)/t25-,26+,27+,28+/m1/s1
InChIKey
XKIQUOZCZZSTGM-UNFRKHOWSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.3465 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.35378 242.6
[M+Na]+ 592.33572 236.5
[M-H]- 568.33922 244.6
[M+NH4]+ 587.38032 243.3
[M+K]+ 608.30966 237.0
[M+H-H2O]+ 552.34376 232.3
[M+HCOO]- 614.34470 254.7
[M+CH3COO]- 628.36035 262.0
[M+Na-2H]- 590.32117 235.3
[M]+ 569.34595 244.4
[M]- 569.34705 244.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.