CID 455716

Aminodiol deriv. 12b

Structural Information

Molecular Formula
C32H49N3O6
SMILES
CC(C)(C)COC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC(C)(C)C)O)O
InChI
InChI=1S/C32H49N3O6/c1-31(2,3)21-40-29(38)34-25(17-23-13-9-7-10-14-23)27(36)19-33-20-28(37)26(18-24-15-11-8-12-16-24)35-30(39)41-22-32(4,5)6/h7-16,25-28,33,36-37H,17-22H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28+/m0/s1
InChIKey
ZBGXABUMMRHBNS-YVHASNINSA-N
Compound name
2,2-dimethylpropyl N-[(2S,3R)-4-[[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.3621 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 241.1
[M+Na]+ 594.35132 235.1
[M-H]- 570.35482 242.0
[M+NH4]+ 589.39592 241.5
[M+K]+ 610.32526 235.0
[M+H-H2O]+ 554.35936 231.4
[M+HCOO]- 616.36030 252.0
[M+CH3COO]- 630.37595 258.7
[M+Na-2H]- 592.33677 237.2
[M]+ 571.36155 242.4
[M]- 571.36265 242.4
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.