PubChemLite - Nsc117279 (C30H22O8)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)C4=C(C5=CC=CC=C5C(=O)C4=O)O)OC

InChI

InChI=1S/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3

InChIKey

DJUOUIOOGKGEEC-UHFFFAOYSA-N

Compound name

3-[(4-ethoxy-3-methoxyphenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione

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]+	511.13875	220.3
[M+Na]+	533.12069	227.7
[M-H]-	509.12419	229.4
[M+NH4]+	528.16529	226.5
[M+K]+	549.09463	223.9
[M+H-H2O]+	493.12873	208.7
[M+HCOO]-	555.12967	233.7
[M+CH3COO]-	569.14532	246.2
[M+Na-2H]-	531.10614	218.3
[M]+	510.13092	224.5
[M]-	510.13202	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.13875

220.3

[M+Na]+

533.12069

227.7

[M-H]-

509.12419

229.4

[M+NH4]+

528.16529

226.5

[M+K]+

549.09463

223.9

[M+H-H2O]+

493.12873

208.7

[M+HCOO]-

555.12967

233.7

[M+CH3COO]-

569.14532

246.2

[M+Na-2H]-

531.10614

218.3

[M]+

510.13092

224.5

[M]-

510.13202

224.5

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

Nsc117279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe