PubChemLite - Nsc106267 (C22H16O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC3C(C4C2[C@H]5C=C[C@@H]4C6C5C(=O)OC6=O)C(=O)OC3=O

InChI

InChI=1S/C22H16O6/c23-19-13-8-12(9-4-2-1-3-5-9)14-10-6-7-11(15(14)18(13)22(26)27-19)17-16(10)20(24)28-21(17)25/h1-8,10-11,13-18H/t10-,11+,13?,14?,15?,16?,17?,18?/m1/s1

InChIKey

XIASFWIVHIGEDQ-SBWAUWIGSA-N

Compound name

(1S,11R)-9-phenyl-5,14-dioxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene-4,6,13,15-tetrone

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]+	377.10198	172.1
[M+Na]+	399.08392	178.4
[M-H]-	375.08742	180.0
[M+NH4]+	394.12852	190.2
[M+K]+	415.05786	175.8
[M+H-H2O]+	359.09196	166.3
[M+HCOO]-	421.09290	180.2
[M+CH3COO]-	435.10855	182.2
[M+Na-2H]-	397.06937	174.0
[M]+	376.09415	175.8
[M]-	376.09525	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.10198

172.1

[M+Na]+

399.08392

178.4

[M-H]-

375.08742

180.0

[M+NH4]+

394.12852

190.2

[M+K]+

415.05786

175.8

[M+H-H2O]+

359.09196

166.3

[M+HCOO]-

421.09290

180.2

[M+CH3COO]-

435.10855

182.2

[M+Na-2H]-

397.06937

174.0

[M]+

376.09415

175.8

[M]-

376.09525

175.8

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

Nsc106267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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