PubChemLite - Phenylate derivative 2 (C31H31BrClNO7)

Structural Information

Molecular Formula

SMILES

C1CC1COC2=CC(=C(C=C2CN3C[C@H](C[C@H]3C(=O)O)O)Cl)OCC4=C(C(=CC=C4)C5=CC6=C(C=C5)OCCO6)Br

InChI

InChI=1S/C31H31BrClNO7/c32-30-20(2-1-3-23(30)19-6-7-26-29(11-19)39-9-8-38-26)17-41-28-13-27(40-16-18-4-5-18)21(10-24(28)33)14-34-15-22(35)12-25(34)31(36)37/h1-3,6-7,10-11,13,18,22,25,35H,4-5,8-9,12,14-17H2,(H,36,37)/t22-,25-/m0/s1

InChIKey

JLLTUBDWNGWHPK-DHLKQENFSA-N

Compound name

(2S,4S)-1-[[4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-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]+	644.10448	238.1
[M+Na]+	666.08642	245.6
[M-H]-	642.08992	252.4
[M+NH4]+	661.13102	237.2
[M+K]+	682.06036	236.4
[M+H-H2O]+	626.09446	235.6
[M+HCOO]-	688.09540	242.0
[M+CH3COO]-	702.11105	244.5
[M+Na-2H]-	664.07187	233.4
[M]+	643.09665	261.6
[M]-	643.09775	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.10448

238.1

[M+Na]+

666.08642

245.6

[M-H]-

642.08992

252.4

[M+NH4]+

661.13102

237.2

[M+K]+

682.06036

236.4

[M+H-H2O]+

626.09446

235.6

[M+HCOO]-

688.09540

242.0

[M+CH3COO]-

702.11105

244.5

[M+Na-2H]-

664.07187

233.4

[M]+

643.09665

261.6

[M]-

643.09775

261.6

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

Phenylate derivative 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe