CID 56949544

1-methylethyl (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

Structural Information

Molecular Formula
C39H45FN2O5
SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C39H45FN2O5/c1-25(2)36-35(38(44)41-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(28-17-19-29(40)20-18-28)42(36)22-21-31-23-32(47-39(5,6)46-31)24-33(43)45-26(3)4/h7-20,25-26,31-32H,21-24H2,1-6H3,(H,41,44)/t31-,32-/m1/s1
InChIKey
PMUDRANUCKOQOE-ROJLCIKYSA-N
Compound name
propan-2-yl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

640.33124 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33852 263.1
[M+Na]+ 663.32046 264.2
[M-H]- 639.32396 276.0
[M+NH4]+ 658.36506 262.0
[M+K]+ 679.29440 261.9
[M+H-H2O]+ 623.32850 249.6
[M+HCOO]- 685.32944 272.6
[M+CH3COO]- 699.34509 273.7
[M+Na-2H]- 661.30591 252.5
[M]+ 640.33069 265.1
[M]- 640.33179 265.1
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

patents stripe