PubChemLite - Nsc666373 (C20H26O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C3[C@H]([C@H]([C@H](OC3=CC(=C12)OC(C)C)C)C)O

InChI

InChI=1S/C20H26O5/c1-6-7-13-8-16(21)25-20-17(13)14(23-10(2)3)9-15-18(20)19(22)11(4)12(5)24-15/h8-12,19,22H,6-7H2,1-5H3/t11-,12+,19-/m0/s1

InChIKey

MCUMHCKRYHHGAP-CRTZDJKQSA-N

Compound name

(8R,9R,10S)-10-hydroxy-8,9-dimethyl-5-propan-2-yloxy-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one

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]+	347.18528	182.9
[M+Na]+	369.16722	191.9
[M-H]-	345.17072	188.8
[M+NH4]+	364.21182	196.0
[M+K]+	385.14116	190.8
[M+H-H2O]+	329.17526	175.8
[M+HCOO]-	391.17620	196.9
[M+CH3COO]-	405.19185	217.7
[M+Na-2H]-	367.15267	184.7
[M]+	346.17745	189.4
[M]-	346.17855	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

182.9

[M+Na]+

369.16722

191.9

[M-H]-

345.17072

188.8

[M+NH4]+

364.21182

196.0

[M+K]+

385.14116

190.8

[M+H-H2O]+

329.17526

175.8

[M+HCOO]-

391.17620

196.9

[M+CH3COO]-

405.19185

217.7

[M+Na-2H]-

367.15267

184.7

[M]+

346.17745

189.4

[M]-

346.17855

189.4

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

Nsc666373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe