CID 482023

(2r)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(2r,3s)-2-hydroxy-3-[(2-hydroxy-3,3-dimethyl-butanoyl)amino]-4-phenyl-butyl]amino]propyl]-2-hydroxy-2,3,3-trimethyl-butanamide

Structural Information

Molecular Formula
C33H51N3O6
SMILES
C[C@](C(=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)C)O)O)O)(C(C)(C)C)O
InChI
InChI=1S/C33H51N3O6/c1-31(2,3)28(39)29(40)35-24(18-22-14-10-8-11-15-22)26(37)20-34-21-27(38)25(19-23-16-12-9-13-17-23)36-30(41)33(7,42)32(4,5)6/h8-17,24-28,34,37-39,42H,18-21H2,1-7H3,(H,35,40)(H,36,41)/t24-,25-,26+,27+,28?,33-/m0/s1
InChIKey
CVYLTKMIOHOKEH-YZMAUILLSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-hydroxy-3,3-dimethylbutanoyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-2,3,3-trimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.3778 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.38508 237.8
[M+Na]+ 608.36702 230.5
[M-H]- 584.37052 236.1
[M+NH4]+ 603.41162 211.8
[M+K]+ 624.34096 231.0
[M+H-H2O]+ 568.37506 229.8
[M+HCOO]- 630.37600 204.7
[M+CH3COO]- 644.39165 260.2
[M+Na-2H]- 606.35247 233.8
[M]+ 585.37725 235.0
[M]- 585.37835 235.0
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.