CID 466612

Chembl71741

Structural Information

Molecular Formula
C33H49N3O5
SMILES
CC(C)C(C(C)C)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C
InChI
InChI=1S/C33H49N3O5/c1-22(2)30(23(3)4)36-29(38)19-26(33(5,6)7)31(39)34-20-28(37)27(18-24-14-10-8-11-15-24)35-32(40)41-21-25-16-12-9-13-17-25/h8-17,22-23,26-28,30,37H,18-21H2,1-7H3,(H,34,39)(H,35,40)(H,36,38)/t26-,27-,28+/m0/s1
InChIKey
SCXIXUQUBGZHMQ-HZFUHODCSA-N
Compound name
benzyl N-[(2S,3R)-4-[[(2R)-2-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.36725 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.37453 243.8
[M+Na]+ 590.35647 237.4
[M-H]- 566.35997 245.8
[M+NH4]+ 585.40107 244.7
[M+K]+ 606.33041 237.6
[M+H-H2O]+ 550.36451 234.1
[M+HCOO]- 612.36545 254.5
[M+CH3COO]- 626.38110 263.5
[M+Na-2H]- 588.34192 234.7
[M]+ 567.36670 244.2
[M]- 567.36780 244.2
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.