PubChemLite - 2538-84-3 (C36H22O10S2)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C4C(=C(C5=CC=CC=C5C4=C1)OS(=O)(=O)O)C=CC3=C6C=CC7=C(C8=CC=CC=C8C9=CC(=C2C6=C79)OC)OS(=O)(=O)O

InChI

InChI=1S/C36H22O10S2/c1-43-27-15-25-17-7-3-5-9-21(17)35(45-47(37,38)39)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)46-48(40,41)42)16-28(44-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3,(H,37,38,39)(H,40,41,42)

InChIKey

KCMFSDZVTDTUCH-UHFFFAOYSA-N

Compound name

(30,34-dimethoxy-21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3,5(33),6,8,10,12,14,16,18,20,22,24,26,28,31-heptadecaenyl) 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]+	679.07268	247.2
[M+Na]+	701.05462	251.9
[M-H]-	677.05812	250.0
[M+NH4]+	696.09922	251.4
[M+K]+	717.02856	253.3
[M+H-H2O]+	661.06266	234.0
[M+HCOO]-	723.06360	246.1
[M+CH3COO]-	737.07925	249.7
[M+Na-2H]-	699.04007	264.9
[M]+	678.06485	265.3
[M]-	678.06595	265.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.07268

247.2

[M+Na]+

701.05462

251.9

[M-H]-

677.05812

250.0

[M+NH4]+

696.09922

251.4

[M+K]+

717.02856

253.3

[M+H-H2O]+

661.06266

234.0

[M+HCOO]-

723.06360

246.1

[M+CH3COO]-

737.07925

249.7

[M+Na-2H]-

699.04007

264.9

[M]+

678.06485

265.3

[M]-

678.06595

265.3

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

2538-84-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe