PubChemLite - Nsc675266 (C21H33O7P)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C=C/C(C(C)C(CCC(C)C1C(C=CC(=O)O1)C)OP(=O)(O)O)O

InChI

InChI=1S/C21H33O7P/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26)/b6-5+,8-7+,10-9+

InChIKey

PQNNIEWMPIULRS-SUTYWZMXSA-N

Compound name

[(8E,10E,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-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]+	429.20366	207.0
[M+Na]+	451.18560	207.6
[M-H]-	427.18910	204.0
[M+NH4]+	446.23020	195.0
[M+K]+	467.15954	205.6
[M+H-H2O]+	411.19364	198.3
[M+HCOO]-	473.19458	205.6
[M+CH3COO]-	487.21023	222.8
[M+Na-2H]-	449.17105	199.0
[M]+	428.19583	208.9
[M]-	428.19693	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.20366

207.0

[M+Na]+

451.18560

207.6

[M-H]-

427.18910

204.0

[M+NH4]+

446.23020

195.0

[M+K]+

467.15954

205.6

[M+H-H2O]+

411.19364

198.3

[M+HCOO]-

473.19458

205.6

[M+CH3COO]-

487.21023

222.8

[M+Na-2H]-

449.17105

199.0

[M]+

428.19583

208.9

[M]-

428.19693

208.9

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

Nsc675266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe