PubChemLite - Nsc627555 (C30H22O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C2(C3=CC4=CC=CC=C4C=C3C1(O2)C5=CC=CC=C5)C6=CC=CC=C6)C(=O)OC

InChI

InChI=1S/C30H22O5/c1-33-27(31)25-26(28(32)34-2)30(22-15-7-4-8-16-22)24-18-20-12-10-9-11-19(20)17-23(24)29(25,35-30)21-13-5-3-6-14-21/h3-18H,1-2H3

InChIKey

IWYXQHXXXMOGCF-UHFFFAOYSA-N

Compound name

dimethyl 1,12-diphenyl-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-13,14-dicarboxylate

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]+	463.15401	213.5
[M+Na]+	485.13595	222.2
[M-H]-	461.13945	225.8
[M+NH4]+	480.18055	230.5
[M+K]+	501.10989	217.9
[M+H-H2O]+	445.14399	204.3
[M+HCOO]-	507.14493	230.3
[M+CH3COO]-	521.16058	223.2
[M+Na-2H]-	483.12140	215.0
[M]+	462.14618	220.2
[M]-	462.14728	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15401

213.5

[M+Na]+

485.13595

222.2

[M-H]-

461.13945

225.8

[M+NH4]+

480.18055

230.5

[M+K]+

501.10989

217.9

[M+H-H2O]+

445.14399

204.3

[M+HCOO]-

507.14493

230.3

[M+CH3COO]-

521.16058

223.2

[M+Na-2H]-

483.12140

215.0

[M]+

462.14618

220.2

[M]-

462.14728

220.2

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

Nsc627555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe