PubChemLite - 5970-15-0 (C30H42N2O8S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)NC(=O)CCCCCCC)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C30H42N2O8S2/c1-3-5-7-9-11-13-29(33)31-25-19-17-23(27(21-25)41(35,36)37)15-16-24-18-20-26(22-28(24)42(38,39)40)32-30(34)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3,(H,31,33)(H,32,34)(H,35,36,37)(H,38,39,40)/b16-15+

InChIKey

JAHNTQOEVQQOSV-FOCLMDBBSA-N

Compound name

5-(octanoylamino)-2-[(E)-2-[4-(octanoylamino)-2-sulfophenyl]ethenyl]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]+	623.24558	245.3
[M+Na]+	645.22752	243.8
[M-H]-	621.23102	245.4
[M+NH4]+	640.27212	244.5
[M+K]+	661.20146	236.5
[M+H-H2O]+	605.23556	235.2
[M+HCOO]-	667.23650	249.8
[M+CH3COO]-	681.25215	259.2
[M+Na-2H]-	643.21297	243.5
[M]+	622.23775	252.1
[M]-	622.23885	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.24558

245.3

[M+Na]+

645.22752

243.8

[M-H]-

621.23102

245.4

[M+NH4]+

640.27212

244.5

[M+K]+

661.20146

236.5

[M+H-H2O]+

605.23556

235.2

[M+HCOO]-

667.23650

249.8

[M+CH3COO]-

681.25215

259.2

[M+Na-2H]-

643.21297

243.5

[M]+

622.23775

252.1

[M]-

622.23885

252.1

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

5970-15-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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