PubChemLite - Pachyrrhizone (C20H14O7)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2

InChI

InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3/t15-,16+/m1/s1

InChIKey

RZZBXVGBWLOHHV-CVEARBPZSA-N

Compound name

(1S,13S)-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-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]+	367.08122	174.1
[M+Na]+	389.06316	185.3
[M-H]-	365.06666	186.2
[M+NH4]+	384.10776	188.3
[M+K]+	405.03710	187.0
[M+H-H2O]+	349.07120	170.2
[M+HCOO]-	411.07214	186.9
[M+CH3COO]-	425.08779	186.8
[M+Na-2H]-	387.04861	179.9
[M]+	366.07339	183.1
[M]-	366.07449	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.08122

174.1

[M+Na]+

389.06316

185.3

[M-H]-

365.06666

186.2

[M+NH4]+

384.10776

188.3

[M+K]+

405.03710

187.0

[M+H-H2O]+

349.07120

170.2

[M+HCOO]-

411.07214

186.9

[M+CH3COO]-

425.08779

186.8

[M+Na-2H]-

387.04861

179.9

[M]+

366.07339

183.1

[M]-

366.07449

183.1

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

Pachyrrhizone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe