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	205.7
[M+Na]+	517.00222	221.7
[M+NH4]+	512.04682	213.2
[M+K]+	532.97616	211.2
[M-H]-	493.00572	207.4
[M+Na-2H]-	514.98767	211.4
[M]+	494.01245	209.8
[M]-	494.01355	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.02028

205.7

[M+Na]+

517.00222

221.7

[M+NH4]+

512.04682

213.2

[M+K]+

532.97616

211.2

[M-H]-

493.00572

207.4

[M+Na-2H]-

514.98767

211.4

[M]+

494.01245

209.8

[M]-

494.01355

209.8

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

Literature stripe

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