PubChemLite - S-8921 (C30H36O9)

Structural Information

Molecular Formula

SMILES

CCC(CC)CC(=O)C1=C(C2=CC(=C(C(=C2C(=C1C(=O)OC)C3=CC(=C(C=C3)OC)OC)OC)OC)OC)O

InChI

InChI=1S/C30H36O9/c1-9-16(10-2)13-19(31)25-26(30(33)39-8)23(17-11-12-20(34-3)21(14-17)35-4)24-18(27(25)32)15-22(36-5)28(37-6)29(24)38-7/h11-12,14-16,32H,9-10,13H2,1-8H3

InChIKey

QEJQEIIPZKQCNP-UHFFFAOYSA-N

Compound name

methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate

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]+	541.24324	229.0
[M+Na]+	563.22518	234.7
[M-H]-	539.22868	235.3
[M+NH4]+	558.26978	234.8
[M+K]+	579.19912	234.7
[M+H-H2O]+	523.23322	218.9
[M+HCOO]-	585.23416	244.3
[M+CH3COO]-	599.24981	255.4
[M+Na-2H]-	561.21063	222.9
[M]+	540.23541	243.3
[M]-	540.23651	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24324

229.0

[M+Na]+

563.22518

234.7

[M-H]-

539.22868

235.3

[M+NH4]+

558.26978

234.8

[M+K]+

579.19912

234.7

[M+H-H2O]+

523.23322

218.9

[M+HCOO]-

585.23416

244.3

[M+CH3COO]-

599.24981

255.4

[M+Na-2H]-

561.21063

222.9

[M]+

540.23541

243.3

[M]-

540.23651

243.3

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

S-8921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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