PubChemLite - 112269-92-8 (C28H24O16S4)

Structural Information

Molecular Formula

SMILES

C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)

InChIKey

JFYBCAFLVNKHHG-UHFFFAOYSA-N

Compound name

25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid

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]+	745.00198	242.7
[M+Na]+	766.98392	256.5
[M-H]-	742.98742	243.8
[M+NH4]+	762.02852	247.7
[M+K]+	782.95786	237.9
[M+H-H2O]+	726.99196	228.1
[M+HCOO]-	788.99290	249.4
[M+CH3COO]-	803.00855	252.8
[M+Na-2H]-	764.96937	253.4
[M]+	743.99415	268.6
[M]-	743.99525	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.00198

242.7

[M+Na]+

766.98392

256.5

[M-H]-

742.98742

243.8

[M+NH4]+

762.02852

247.7

[M+K]+

782.95786

237.9

[M+H-H2O]+

726.99196

228.1

[M+HCOO]-

788.99290

249.4

[M+CH3COO]-

803.00855

252.8

[M+Na-2H]-

764.96937

253.4

[M]+

743.99415

268.6

[M]-

743.99525

268.6

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

112269-92-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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