CID 54719873

Chembl331229

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)CCNC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H40N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-13,19-20,22-23,29,36H,5,14-18H2,1-4H3,(H,34,39)(H,35,37)
InChIKey
KDBAWDLTLXRONJ-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]anilino]-3-oxopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

560.28864 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29592 227.2
[M+Na]+ 583.27786 229.0
[M-H]- 559.28136 238.1
[M+NH4]+ 578.32246 224.0
[M+K]+ 599.25180 226.3
[M+H-H2O]+ 543.28590 217.3
[M+HCOO]- 605.28684 242.8
[M+CH3COO]- 619.30249 257.6
[M+Na-2H]- 581.26331 225.0
[M]+ 560.28809 233.5
[M]- 560.28919 233.5
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.