PubChemLite - 1427058-33-0 (C28H37ClF3N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(C[C@@]1(CC(=O)O)C(=O)NC2CCN(CC2)CC3=CCCCC3)CC4=C(C=CC=C4Cl)C(F)(F)F

InChI

InChI=1S/C28H37ClF3N3O3/c1-19-15-35(17-22-23(28(30,31)32)8-5-9-24(22)29)18-27(19,14-25(36)37)26(38)33-21-10-12-34(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21H,2-4,7,10-18H2,1H3,(H,33,38)(H,36,37)/t19-,27+/m0/s1

InChIKey

JTJKDYLEMNXXER-UZTOHYMASA-N

Compound name

2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic 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]+	556.25484	232.2
[M+Na]+	578.23678	233.1
[M-H]-	554.24028	234.7
[M+NH4]+	573.28138	236.6
[M+K]+	594.21072	225.8
[M+H-H2O]+	538.24482	219.5
[M+HCOO]-	600.24576	231.7
[M+CH3COO]-	614.26141	248.0
[M+Na-2H]-	576.22223	223.4
[M]+	555.24701	223.1
[M]-	555.24811	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.25484

232.2

[M+Na]+

578.23678

233.1

[M-H]-

554.24028

234.7

[M+NH4]+

573.28138

236.6

[M+K]+

594.21072

225.8

[M+H-H2O]+

538.24482

219.5

[M+HCOO]-

600.24576

231.7

[M+CH3COO]-

614.26141

248.0

[M+Na-2H]-

576.22223

223.4

[M]+

555.24701

223.1

[M]-

555.24811

223.1

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

1427058-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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