PubChemLite - Sodium;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-hydroxybutanoate (C33H35FN2O7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	591.25014	226.4
[M+Na]+	613.23208	230.9
[M-H]-	589.23558	234.5
[M+NH4]+	608.27668	229.0
[M+K]+	629.20602	232.2
[M+H-H2O]+	573.24012	219.3
[M+HCOO]-	635.24106	230.2
[M+CH3COO]-	649.25671	230.8
[M+Na-2H]-	611.21753	227.3
[M]+	590.24231	230.3
[M]-	590.24341	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.25014

226.4

[M+Na]+

613.23208

230.9

[M-H]-

589.23558

234.5

[M+NH4]+

608.27668

229.0

[M+K]+

629.20602

232.2

[M+H-H2O]+

573.24012

219.3

[M+HCOO]-

635.24106

230.2

[M+CH3COO]-

649.25671

230.8

[M+Na-2H]-

611.21753

227.3

[M]+

590.24231

230.3

[M]-

590.24341

230.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sodium;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-hydroxybutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe