PubChemLite - L-829165 f-18 (C21H22F4N6O)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)NCC3=C(C=CC(=C3)N4C(=NN=N4)C(F)(F)F)OC[18F]

InChI

InChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2/t17-,19-/m0/s1/i22-1

InChIKey

KSKJMSAKVZSMMV-LBXDGNDASA-N

Compound name

(2S,3S)-N-[[2-((18F)fluoranylmethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

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]+	450.18895	203.9
[M+Na]+	472.17089	209.5
[M-H]-	448.17439	203.3
[M+NH4]+	467.21549	205.8
[M+K]+	488.14483	200.4
[M+H-H2O]+	432.17893	187.2
[M+HCOO]-	494.17987	211.7
[M+CH3COO]-	508.19552	208.4
[M+Na-2H]-	470.15634	203.1
[M]+	449.18112	195.1
[M]-	449.18222	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.18895

203.9

[M+Na]+

472.17089

209.5

[M-H]-

448.17439

203.3

[M+NH4]+

467.21549

205.8

[M+K]+

488.14483

200.4

[M+H-H2O]+

432.17893

187.2

[M+HCOO]-

494.17987

211.7

[M+CH3COO]-

508.19552

208.4

[M+Na-2H]-

470.15634

203.1

[M]+

449.18112

195.1

[M]-

449.18222

195.1

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

L-829165 f-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe