PubChemLite - Sq-33600 (C23H23FNO5P)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C2=CC=CC=C21)C3=CC=C(C=C3)F)C#CP(=O)(C[C@H](CC(=O)O)O)O

InChI

InChI=1S/C23H23FNO5P/c1-15(2)23-19-5-3-4-6-20(19)25(17-9-7-16(24)8-10-17)21(23)11-12-31(29,30)14-18(26)13-22(27)28/h3-10,15,18,26H,13-14H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1

InChIKey

DVRZSYZTEHXMHH-SFHVURJKSA-N

Compound name

(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic 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]+	444.13708	208.5
[M+Na]+	466.11902	216.5
[M-H]-	442.12252	206.4
[M+NH4]+	461.16362	215.8
[M+K]+	482.09296	209.1
[M+H-H2O]+	426.12706	192.1
[M+HCOO]-	488.12800	220.7
[M+CH3COO]-	502.14365	228.3
[M+Na-2H]-	464.10447	201.8
[M]+	443.12925	204.0
[M]-	443.13035	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.13708

208.5

[M+Na]+

466.11902

216.5

[M-H]-

442.12252

206.4

[M+NH4]+

461.16362

215.8

[M+K]+

482.09296

209.1

[M+H-H2O]+

426.12706

192.1

[M+HCOO]-

488.12800

220.7

[M+CH3COO]-

502.14365

228.3

[M+Na-2H]-

464.10447

201.8

[M]+

443.12925

204.0

[M]-

443.13035

204.0

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

Sq-33600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe