PubChemLite - Encaleret (C29H33ClFNO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC=CC=C2[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O

InChI

InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1

InChIKey

UNFHDRVFEQPUEL-DENIHFKCSA-N

Compound name

4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic 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]+	514.21548	223.9
[M+Na]+	536.19742	227.9
[M-H]-	512.20092	229.1
[M+NH4]+	531.24202	229.2
[M+K]+	552.17136	221.7
[M+H-H2O]+	496.20546	214.1
[M+HCOO]-	558.20640	233.3
[M+CH3COO]-	572.22205	245.3
[M+Na-2H]-	534.18287	219.5
[M]+	513.20765	227.5
[M]-	513.20875	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.21548

223.9

[M+Na]+

536.19742

227.9

[M-H]-

512.20092

229.1

[M+NH4]+

531.24202

229.2

[M+K]+

552.17136

221.7

[M+H-H2O]+

496.20546

214.1

[M+HCOO]-

558.20640

233.3

[M+CH3COO]-

572.22205

245.3

[M+Na-2H]-

534.18287

219.5

[M]+

513.20765

227.5

[M]-

513.20875

227.5

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

Encaleret

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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