PubChemLite - 70776-16-8 (C17H36O13S3)

Structural Information

Molecular Formula

SMILES

CCCCC(C)CCOCC(CS(=O)(=O)O)OCC(CS(=O)(=O)O)OCC(CS(=O)(=O)O)O

InChI

InChI=1S/C17H36O13S3/c1-3-4-5-14(2)6-7-28-9-16(12-32(22,23)24)30-10-17(13-33(25,26)27)29-8-15(18)11-31(19,20)21/h14-18H,3-13H2,1-2H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)

InChIKey

PDPDPXCLUXUCMZ-UHFFFAOYSA-N

Compound name

2-hydroxy-3-[1-[1-(3-methylheptoxy)-3-sulfopropan-2-yl]oxy-3-sulfopropan-2-yl]oxypropane-1-sulfonic 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]+	545.13908	217.6
[M+Na]+	567.12102	213.1
[M-H]-	543.12452	214.4
[M+NH4]+	562.16562	222.2
[M+K]+	583.09496	214.3
[M+H-H2O]+	527.12906	211.6
[M+HCOO]-	589.13000	219.6
[M+CH3COO]-	603.14565	229.2
[M+Na-2H]-	565.10647	203.8
[M]+	544.13125	224.0
[M]-	544.13235	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.13908

217.6

[M+Na]+

567.12102

213.1

[M-H]-

543.12452

214.4

[M+NH4]+

562.16562

222.2

[M+K]+

583.09496

214.3

[M+H-H2O]+

527.12906

211.6

[M+HCOO]-

589.13000

219.6

[M+CH3COO]-

603.14565

229.2

[M+Na-2H]-

565.10647

203.8

[M]+

544.13125

224.0

[M]-

544.13235

224.0

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

70776-16-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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