PubChemLite - Nsc652861 (C28H20O6)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=CC(=C4C(=C3OC(=O)C2=C5C(=C1)C=CO5)C=CC=C4OCC6=CC=CC=C6)OC

InChI

InChI=1S/C28H20O6/c1-30-21-13-17-11-12-32-26(17)25-24(21)19-14-22(31-2)23-18(27(19)34-28(25)29)9-6-10-20(23)33-15-16-7-4-3-5-8-16/h3-14H,15H2,1-2H3

InChIKey

ZKDAMBXKCOTLBW-UHFFFAOYSA-N

Compound name

3,20-dimethoxy-18-phenylmethoxy-8,12-dioxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(21),2,4,6,9,13,15,17,19-nonaen-11-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]+	453.13326	208.2
[M+Na]+	475.11520	220.6
[M-H]-	451.11870	221.4
[M+NH4]+	470.15980	219.9
[M+K]+	491.08914	218.0
[M+H-H2O]+	435.12324	197.8
[M+HCOO]-	497.12418	228.1
[M+CH3COO]-	511.13983	219.5
[M+Na-2H]-	473.10065	214.3
[M]+	452.12543	220.8
[M]-	452.12653	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13326

208.2

[M+Na]+

475.11520

220.6

[M-H]-

451.11870

221.4

[M+NH4]+

470.15980

219.9

[M+K]+

491.08914

218.0

[M+H-H2O]+

435.12324

197.8

[M+HCOO]-

497.12418

228.1

[M+CH3COO]-

511.13983

219.5

[M+Na-2H]-

473.10065

214.3

[M]+

452.12543

220.8

[M]-

452.12653

220.8

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

Nsc652861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe