CID 482009

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

Structural Information

Molecular Formula
C28H39F3N4O5
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(F)(F)F)N)O)O
InChI
InChI=1S/C28H39F3N4O5/c1-27(2,3)40-26(39)35-21(15-19-12-8-5-9-13-19)23(37)17-33-16-22(36)20(14-18-10-6-4-7-11-18)34-25(38)24(32)28(29,30)31/h4-13,20-24,33,36-37H,14-17,32H2,1-3H3,(H,34,38)(H,35,39)/t20-,21-,22+,23+,24?/m0/s1
InChIKey
DJIFODXTLCMCOF-NNKIWQPVSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(2-amino-3,3,3-trifluoropropanoyl)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

568.28723 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29451 230.7
[M+Na]+ 591.27645 225.9
[M-H]- 567.27995 227.8
[M+NH4]+ 586.32105 230.4
[M+K]+ 607.25039 225.2
[M+H-H2O]+ 551.28449 218.9
[M+HCOO]- 613.28543 239.1
[M+CH3COO]- 627.30108 259.4
[M+Na-2H]- 589.26190 225.5
[M]+ 568.28668 223.8
[M]- 568.28778 223.8
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.