2h-1-benzopyran-2-methanol, 6-fluoro-alpha-[[[2-(6-fluoro-3,4-dihydro-2h-1-benzopyran-2-yl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-4-hydroxy- (C22H25F2NO5)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CC(C4=C(O3)C=CC(=C4)F)O)O)O

InChI

InChI=1S/C22H25F2NO5/c23-13-2-5-19-12(7-13)1-4-21(29-19)17(27)10-25-11-18(28)22-9-16(26)15-8-14(24)3-6-20(15)30-22/h2-3,5-8,16-18,21-22,25-28H,1,4,9-11H2

InChIKey

SHOYFMMYOPYJML-UHFFFAOYSA-N

Compound name

6-fluoro-2-[2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-4-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]+	422.177346	198.9
[M+Na]+	444.159288	202.1
[M-H]-	420.162794	200.7
[M+NH4]+	439.203893	205.4
[M+K]+	460.133228	199.3
[M+H-H2O]+	404.167330	188.4
[M+HCOO]-	466.168271	205.3
[M+CH3COO]-	480.183921	225.9
[M+Na-2H]-	442.144736	198.6
[M]+	421.16952142	193.6
[M]-	421.17061858	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.177346

198.9

[M+Na]+

444.159288

202.1

[M-H]-

420.162794

200.7

[M+NH4]+

439.203893

205.4

[M+K]+

460.133228

199.3

[M+H-H2O]+

404.167330

188.4

[M+HCOO]-

466.168271

205.3

[M+CH3COO]-

480.183921

225.9

[M+Na-2H]-

442.144736

198.6

[M]+

421.16952142

193.6

[M]-

421.17061858

193.6

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

2h-1-benzopyran-2-methanol, 6-fluoro-alpha-[[[2-(6-fluoro-3,4-dihydro-2h-1-benzopyran-2-yl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-4-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe