75908-83-7 (C28H42O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=C(C=CC=C1S(=O)(=O)O)OC2=C(C(=CC=C2)S(=O)(=O)O)C(C)(C)CC(C)(C)C

InChI

InChI=1S/C28H42O7S2/c1-25(2,3)17-27(7,8)23-19(13-11-15-21(23)36(29,30)31)35-20-14-12-16-22(37(32,33)34)24(20)28(9,10)18-26(4,5)6/h11-16H,17-18H2,1-10H3,(H,29,30,31)(H,32,33,34)

InChIKey

JTIURIVWVLIGDK-UHFFFAOYSA-N

Compound name

3-[3-sulfo-2-(2,4,4-trimethylpentan-2-yl)phenoxy]-2-(2,4,4-trimethylpentan-2-yl)benzenesulfonic 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]+	555.244476	224.4
[M+Na]+	577.226418	226.7
[M-H]-	553.229924	226.4
[M+NH4]+	572.271023	228.1
[M+K]+	593.200358	223.4
[M+H-H2O]+	537.234460	217.2
[M+HCOO]-	599.235401	223.9
[M+CH3COO]-	613.251051	243.6
[M+Na-2H]-	575.211866	230.3
[M]+	554.23665142	232.0
[M]-	554.23774858	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.244476

224.4

[M+Na]+

577.226418

226.7

[M-H]-

553.229924

226.4

[M+NH4]+

572.271023

228.1

[M+K]+

593.200358

223.4

[M+H-H2O]+

537.234460

217.2

[M+HCOO]-

599.235401

223.9

[M+CH3COO]-

613.251051

243.6

[M+Na-2H]-

575.211866

230.3

[M]+

554.23665142

232.0

[M]-

554.23774858

232.0

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

75908-83-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe