PubChemLite - Chembl257066 (C23H25F3N4O2)

Structural Information

Molecular Formula

SMILES

C=CC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)C(F)(F)F)N

InChI

InChI=1S/C23H25F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h2-8,11,18H,1,9-10,12-14,27H2,(H,28,32)(H,29,31)/t18-/m1/s1

InChIKey

CSUBHSWAYVZCDK-GOSISDBHSA-N

Compound name

2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

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]+	447.20024	205.0
[M+Na]+	469.18218	208.5
[M-H]-	445.18568	208.6
[M+NH4]+	464.22678	212.9
[M+K]+	485.15612	202.2
[M+H-H2O]+	429.19022	192.8
[M+HCOO]-	491.19116	220.9
[M+CH3COO]-	505.20681	237.5
[M+Na-2H]-	467.16763	201.4
[M]+	446.19241	197.3
[M]-	446.19351	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20024

205.0

[M+Na]+

469.18218

208.5

[M-H]-

445.18568

208.6

[M+NH4]+

464.22678

212.9

[M+K]+

485.15612

202.2

[M+H-H2O]+

429.19022

192.8

[M+HCOO]-

491.19116

220.9

[M+CH3COO]-

505.20681

237.5

[M+Na-2H]-

467.16763

201.4

[M]+

446.19241

197.3

[M]-

446.19351

197.3

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

Chembl257066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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