CID 58965132

Atv-fx1 sodium salt

Structural Information

Molecular Formula
C33H35FN2O7
SMILES
CC(C)C1(C2(C(O2)(C3(N1CCC(O3)CC(CC(=O)O)O)C4=CC=C(C=C4)F)C5=CC=CC=C5)C(=O)NC6=CC=CC=C6)O
InChI
InChI=1S/C33H35FN2O7/c1-21(2)32(41)31(29(40)35-25-11-7-4-8-12-25)30(43-31,22-9-5-3-6-10-22)33(23-13-15-24(34)16-14-23)36(32)18-17-27(42-33)19-26(37)20-28(38)39/h3-16,21,26-27,37,41H,17-20H2,1-2H3,(H,35,40)(H,38,39)
InChIKey
MVZMCOIMLLJPJD-UHFFFAOYSA-N
Compound name
4-[1-(4-fluorophenyl)-5-hydroxy-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,10-dioxa-6-azatricyclo[4.4.0.02,4]decan-9-yl]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

590.24286 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.25014 234.8
[M+Na]+ 613.23208 244.6
[M+NH4]+ 608.27668 243.8
[M+K]+ 629.20602 236.9
[M-H]- 589.23558 247.0
[M+Na-2H]- 611.21753 243.8
[M]+ 590.24231 241.2
[M]- 590.24341 241.2
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