PubChemLite - 1294504-67-8 (C29H33FN2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(COCC1=CC=CC=C1)C2=CC3=CC(=C(C=C3N2C[C@H](COCC4=CC=CC=C4)O)F)N

InChI

InChI=1S/C29H33FN2O3/c1-29(2,20-35-18-22-11-7-4-8-12-22)28-14-23-13-26(31)25(30)15-27(23)32(28)16-24(33)19-34-17-21-9-5-3-6-10-21/h3-15,24,33H,16-20,31H2,1-2H3/t24-/m1/s1

InChIKey

RABRVTLWYYBNAK-XMMPIXPASA-N

Compound name

(2R)-1-[5-amino-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-1-yl]-3-phenylmethoxypropan-2-ol

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]+	477.25481	219.8
[M+Na]+	499.23675	224.8
[M-H]-	475.24025	225.8
[M+NH4]+	494.28135	227.4
[M+K]+	515.21069	218.1
[M+H-H2O]+	459.24479	208.4
[M+HCOO]-	521.24573	236.4
[M+CH3COO]-	535.26138	238.8
[M+Na-2H]-	497.22220	219.2
[M]+	476.24698	222.8
[M]-	476.24808	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.25481

219.8

[M+Na]+

499.23675

224.8

[M-H]-

475.24025

225.8

[M+NH4]+

494.28135

227.4

[M+K]+

515.21069

218.1

[M+H-H2O]+

459.24479

208.4

[M+HCOO]-

521.24573

236.4

[M+CH3COO]-

535.26138

238.8

[M+Na-2H]-

497.22220

219.2

[M]+

476.24698

222.8

[M]-

476.24808

222.8

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

1294504-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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