CID 481991

[1s-[1r*,2s*(2s*,3r*)]]-[1-[[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-(hydroxymethyl)-2-methypropyl] carbamic acid, phenylmethyl ester

Structural Information

Molecular Formula
C39H54N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)(C)CO)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C39H54N4O8/c1-38(2,3)51-37(49)42-31(22-28-17-11-7-12-18-28)33(46)24-40-23-32(45)30(21-27-15-9-6-10-16-27)41-35(47)34(39(4,5)26-44)43-36(48)50-25-29-19-13-8-14-20-29/h6-20,30-34,40,44-46H,21-26H2,1-5H3,(H,41,47)(H,42,49)(H,43,48)/t30-,31-,32+,33+,34?/m0/s1
InChIKey
IVKVJJVYMRHGNO-UVCKBNAOSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[4-hydroxy-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.39417 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.40145 261.0
[M+Na]+ 729.38339 250.3
[M-H]- 705.38689 262.6
[M+NH4]+ 724.42799 253.6
[M+K]+ 745.35733 252.8
[M+H-H2O]+ 689.39143 249.9
[M+HCOO]- 751.39237 268.9
[M+CH3COO]- 765.40802 283.1
[M+Na-2H]- 727.36884 282.6
[M]+ 706.39362 260.3
[M]- 706.39472 260.3
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.