PubChemLite - Xelaglifam (C30H28FNO5)

Structural Information

Molecular Formula

SMILES

CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C(C=CC(=C23)F)C4=CN=C(C=C4)O[C@@H]5CCOC5

InChI

InChI=1S/C30H28FNO5/c1-2-3-20(16-29(33)34)19-4-7-22(8-5-19)36-27-12-10-25-24(9-11-26(31)30(25)27)21-6-13-28(32-17-21)37-23-14-15-35-18-23/h4-9,11,13,17,20,23,27H,10,12,14-16,18H2,1H3,(H,33,34)/t20-,23+,27+/m0/s1

InChIKey

IJUWQJZOUDTENA-HRRBBWQUSA-N

Compound name

(3S)-3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

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]+	502.20244	221.2
[M+Na]+	524.18438	228.3
[M-H]-	500.18788	226.6
[M+NH4]+	519.22898	226.5
[M+K]+	540.15832	218.5
[M+H-H2O]+	484.19242	204.8
[M+HCOO]-	546.19336	228.6
[M+CH3COO]-	560.20901	225.7
[M+Na-2H]-	522.16983	212.9
[M]+	501.19461	215.1
[M]-	501.19571	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.20244

221.2

[M+Na]+

524.18438

228.3

[M-H]-

500.18788

226.6

[M+NH4]+

519.22898

226.5

[M+K]+

540.15832

218.5

[M+H-H2O]+

484.19242

204.8

[M+HCOO]-

546.19336

228.6

[M+CH3COO]-

560.20901

225.7

[M+Na-2H]-

522.16983

212.9

[M]+

501.19461

215.1

[M]-

501.19571

215.1

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

Xelaglifam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe