PubChemLite - Chembl60432 (C21H24O8S2)

Structural Information

Molecular Formula

SMILES

CC1(CC2(CC(C3=CC(=C(C=C32)O)S(=O)(=O)O)(C)C)C4=CC(=C(C=C41)S(=O)(=O)O)O)C

InChI

InChI=1S/C21H24O8S2/c1-19(2)9-21(13-5-15(22)17(7-11(13)19)30(24,25)26)10-20(3,4)12-8-18(31(27,28)29)16(23)6-14(12)21/h5-8,22-23H,9-10H2,1-4H3,(H,24,25,26)(H,27,28,29)

InChIKey

KCRHWRGGABYXEI-UHFFFAOYSA-N

Compound name

6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5,5'-disulfonic 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]+	469.09853	201.5
[M+Na]+	491.08047	211.6
[M-H]-	467.08397	203.5
[M+NH4]+	486.12507	219.8
[M+K]+	507.05441	207.2
[M+H-H2O]+	451.08851	202.6
[M+HCOO]-	513.08945	204.1
[M+CH3COO]-	527.10510	221.4
[M+Na-2H]-	489.06592	210.0
[M]+	468.09070	210.1
[M]-	468.09180	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.09853

201.5

[M+Na]+

491.08047

211.6

[M-H]-

467.08397

203.5

[M+NH4]+

486.12507

219.8

[M+K]+

507.05441

207.2

[M+H-H2O]+

451.08851

202.6

[M+HCOO]-

513.08945

204.1

[M+CH3COO]-

527.10510

221.4

[M+Na-2H]-

489.06592

210.0

[M]+

468.09070

210.1

[M]-

468.09180

210.1

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

Chembl60432

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe