CID 54719992

Tert-butyl n-[(1r)-2-[3-[[6-(1-benzylpropyl)-4-hydroxy-2-oxo-pyran-3-yl]-cyclopropyl-methyl]anilino]-1-methyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C33H40N2O6
SMILES
CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H40N2O6/c1-6-22(17-21-11-8-7-9-12-21)27-19-26(36)29(31(38)40-27)28(23-15-16-23)24-13-10-14-25(18-24)35-30(37)20(2)34-32(39)41-33(3,4)5/h7-14,18-20,22-23,28,36H,6,15-17H2,1-5H3,(H,34,39)(H,35,37)/t20-,22?,28?/m1/s1
InChIKey
QOWUCUBSJPNTJS-INKBDLJFSA-N
Compound name
tert-butyl N-[(2R)-1-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]anilino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.28864 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29592 225.4
[M+Na]+ 583.27786 227.0
[M-H]- 559.28136 236.4
[M+NH4]+ 578.32246 222.3
[M+K]+ 599.25180 225.0
[M+H-H2O]+ 543.28590 216.0
[M+HCOO]- 605.28684 240.3
[M+CH3COO]- 619.30249 258.4
[M+Na-2H]- 581.26331 222.4
[M]+ 560.28809 231.3
[M]- 560.28919 231.3
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.