PubChemLite - Tp-1287 (C21H21ClNO8P)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)OP(=O)(O)O

InChI

InChI=1S/C21H21ClNO8P/c1-23-7-6-12(16(26)10-23)19-18(31-32(27,28)29)9-15(25)20-14(24)8-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,16,25-26H,6-7,10H2,1H3,(H2,27,28,29)/t12-,16+/m0/s1

InChIKey

YRNFLVUMZIRYKY-BLLLJJGKSA-N

Compound name

[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] dihydrogen phosphate

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]+	482.07662	207.1
[M+Na]+	504.05856	214.3
[M-H]-	480.06206	211.5
[M+NH4]+	499.10316	211.6
[M+K]+	520.03250	211.6
[M+H-H2O]+	464.06660	196.1
[M+HCOO]-	526.06754	217.6
[M+CH3COO]-	540.08319	230.0
[M+Na-2H]-	502.04401	205.5
[M]+	481.06879	210.0
[M]-	481.06989	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.07662

207.1

[M+Na]+

504.05856

214.3

[M-H]-

480.06206

211.5

[M+NH4]+

499.10316

211.6

[M+K]+

520.03250

211.6

[M+H-H2O]+

464.06660

196.1

[M+HCOO]-

526.06754

217.6

[M+CH3COO]-

540.08319

230.0

[M+Na-2H]-

502.04401

205.5

[M]+

481.06879

210.0

[M]-

481.06989

210.0

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

Tp-1287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe