PubChemLite - Chembl255209 (C22H25F3N4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)C(F)(F)F)N)O

InChI

InChI=1S/C22H25F3N4O4/c1-33-19-8-13(2-5-18(19)30)11-29-7-6-15(12-29)28-20(31)10-27-21(32)16-9-14(22(23,24)25)3-4-17(16)26/h2-5,8-9,15,30H,6-7,10-12,26H2,1H3,(H,27,32)(H,28,31)/t15-/m1/s1

InChIKey

NDAHDVZAYCIMND-OAHLLOKOSA-N

Compound name

2-amino-N-[2-[[(3R)-1-[(4-hydroxy-3-methoxyphenyl)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]+	467.19008	206.2
[M+Na]+	489.17202	209.8
[M-H]-	465.17552	209.0
[M+NH4]+	484.21662	212.8
[M+K]+	505.14596	205.2
[M+H-H2O]+	449.18006	194.4
[M+HCOO]-	511.18100	221.1
[M+CH3COO]-	525.19665	239.1
[M+Na-2H]-	487.15747	202.7
[M]+	466.18225	200.3
[M]-	466.18335	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.19008

206.2

[M+Na]+

489.17202

209.8

[M-H]-

465.17552

209.0

[M+NH4]+

484.21662

212.8

[M+K]+

505.14596

205.2

[M+H-H2O]+

449.18006

194.4

[M+HCOO]-

511.18100

221.1

[M+CH3COO]-

525.19665

239.1

[M+Na-2H]-

487.15747

202.7

[M]+

466.18225

200.3

[M]-

466.18335

200.3

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

Chembl255209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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