PubChemLite - Ayu4834bvr (C26H28F7N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)OC(=O)NCCO

InChI

InChI=1S/C26H28F7N3O4/c1-15-9-19(27)3-4-21(15)22-13-20(40-23(38)34-6-8-37)5-7-36(22)24(39)35(2)14-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h3-4,9-12,20,22,37H,5-8,13-14H2,1-2H3,(H,34,38)/t20-,22+/m0/s1

InChIKey

GSMKNGDRNQAABY-RBBKRZOGSA-N

Compound name

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate

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]+	580.20408	234.9
[M+Na]+	602.18602	238.9
[M-H]-	578.18952	233.4
[M+NH4]+	597.23062	236.3
[M+K]+	618.15996	234.1
[M+H-H2O]+	562.19406	218.8
[M+HCOO]-	624.19500	240.1
[M+CH3COO]-	638.21065	259.4
[M+Na-2H]-	600.17147	228.3
[M]+	579.19625	225.7
[M]-	579.19735	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.20408

234.9

[M+Na]+

602.18602

238.9

[M-H]-

578.18952

233.4

[M+NH4]+

597.23062

236.3

[M+K]+

618.15996

234.1

[M+H-H2O]+

562.19406

218.8

[M+HCOO]-

624.19500

240.1

[M+CH3COO]-

638.21065

259.4

[M+Na-2H]-

600.17147

228.3

[M]+

579.19625

225.7

[M]-

579.19735

225.7

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

Ayu4834bvr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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