PubChemLite - (1r,2r)-2-[[(1s)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-1-(2-fluorophenyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid (C34H37FN2O6)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]([C@@H](C1)C(=O)N[C@@H](C2=CC=CC=C2F)C(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCC(=O)O)C(=O)O

InChI

InChI=1S/C34H37FN2O6/c35-29-18-10-9-17-28(29)31(36-32(40)26-15-7-8-16-27(26)34(42)43)33(41)37(22-20-30(38)39)21-19-25(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,9-14,17-18,25-27,31H,7-8,15-16,19-22H2,(H,36,40)(H,38,39)(H,42,43)/t26-,27-,31+/m1/s1

InChIKey

YCQWUBRFIFIZFD-JFPMUIDKSA-N

Compound name

(1R,2R)-2-[[(1S)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-1-(2-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic 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]+	589.27083	238.2
[M+Na]+	611.25277	232.6
[M-H]-	587.25627	244.4
[M+NH4]+	606.29737	236.7
[M+K]+	627.22671	230.3
[M+H-H2O]+	571.26081	225.2
[M+HCOO]-	633.26175	247.9
[M+CH3COO]-	647.27740	261.5
[M+Na-2H]-	609.23822	229.9
[M]+	588.26300	232.2
[M]-	588.26410	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.27083

238.2

[M+Na]+

611.25277

232.6

[M-H]-

587.25627

244.4

[M+NH4]+

606.29737

236.7

[M+K]+

627.22671

230.3

[M+H-H2O]+

571.26081

225.2

[M+HCOO]-

633.26175

247.9

[M+CH3COO]-

647.27740

261.5

[M+Na-2H]-

609.23822

229.9

[M]+

588.26300

232.2

[M]-

588.26410

232.2

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

(1r,2r)-2-[[(1s)-2-[2-carboxyethyl(3,3-diphenylpropyl)amino]-1-(2-fluorophenyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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