PubChemLite - 3564-70-3 (C24H14O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=C2OS(=O)(=O)O)C=CC5=C4C(=C(C6=CC=CC=C56)OS(=O)(=O)O)C=C3

InChI

InChI=1S/C24H14O8S2/c25-33(26,27)31-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)32-34(28,29)30/h1-12H,(H,25,26,27)(H,28,29,30)

InChIKey

QIVXQJHLRHKUSL-UHFFFAOYSA-N

Compound name

(19-sulfooxy-8-hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaenyl) hydrogen sulfate

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]+	495.02028	208.2
[M+Na]+	517.00222	217.0
[M-H]-	493.00572	211.3
[M+NH4]+	512.04682	218.6
[M+K]+	532.97616	213.6
[M+H-H2O]+	477.01026	200.4
[M+HCOO]-	539.01120	212.7
[M+CH3COO]-	553.02685	215.5
[M+Na-2H]-	514.98767	223.6
[M]+	494.01245	221.0
[M]-	494.01355	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.02028

208.2

[M+Na]+

517.00222

217.0

[M-H]-

493.00572

211.3

[M+NH4]+

512.04682

218.6

[M+K]+

532.97616

213.6

[M+H-H2O]+

477.01026

200.4

[M+HCOO]-

539.01120

212.7

[M+CH3COO]-

553.02685

215.5

[M+Na-2H]-

514.98767

223.6

[M]+

494.01245

221.0

[M]-

494.01355

221.0

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

3564-70-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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