CID 480068

Chembl320671

Structural Information

Molecular Formula
C31H44FN5O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C31H44FN5O5/c1-19(2)28(33-21(5)38)30(41)35-26(16-23-10-8-7-9-11-23)27(40)18-37(17-24-12-14-25(32)15-13-24)36-31(42)29(20(3)4)34-22(6)39/h7-15,19-20,26-29,40H,16-18H2,1-6H3,(H,33,38)(H,34,39)(H,35,41)(H,36,42)/t26-,27-,28-,29-/m0/s1
InChIKey
MKFOFGDASRZSSZ-DZUOILHNSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-[(4-fluorophenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.33264 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.33992 246.5
[M+Na]+ 608.32186 240.0
[M-H]- 584.32536 248.9
[M+NH4]+ 603.36646 246.5
[M+K]+ 624.29580 242.0
[M+H-H2O]+ 568.32990 235.0
[M+HCOO]- 630.33084 260.0
[M+CH3COO]- 644.34649 275.8
[M+Na-2H]- 606.30731 235.2
[M]+ 585.33209 244.6
[M]- 585.33319 244.6
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.