CID 460938

Chembl46067

Structural Information

Molecular Formula
C32H47N3O7
SMILES
CC1(COCC1(C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)O)C
InChI
InChI=1S/C32H47N3O7/c1-30(2,3)42-29(39)35-25(17-23-14-10-7-11-15-23)27(37)19-33-18-26(36)24(16-22-12-8-6-9-13-22)34-28(38)32(40)21-41-20-31(32,4)5/h6-15,24-27,33,36-37,40H,16-21H2,1-5H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,32?/m0/s1
InChIKey
YAATYGNLBWZOAJ-IBUAGLKFSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(3-hydroxy-4,4-dimethyloxolane-3-carbonyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.34143 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.34871 240.7
[M+Na]+ 608.33065 235.7
[M-H]- 584.33415 244.5
[M+NH4]+ 603.37525 243.8
[M+K]+ 624.30459 237.2
[M+H-H2O]+ 568.33869 233.7
[M+HCOO]- 630.33963 250.0
[M+CH3COO]- 644.35528 257.5
[M+Na-2H]- 606.31610 237.6
[M]+ 585.34088 240.0
[M]- 585.34198 240.0
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.