PubChemLite - Nk 1639 (C29H37N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCCS(=O)(=O)O)(C)C)CCCS(=O)(=O)O)C

InChI

InChI=1S/C29H36N2O6S2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-38(32,33)34)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-39(35,36)37/h5-9,12-17H,10-11,18-21H2,1-4H3,(H-,32,33,34,35,36,37)/p+1

InChIKey

UBSXGNYMTDUPKT-UHFFFAOYSA-O

Compound name

3-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-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]+	574.21658	238.0
[M+Na]+	596.19852	245.0
[M-H]-	572.20202	240.6
[M+NH4]+	591.24312	248.1
[M+K]+	612.17246	232.5
[M+H-H2O]+	556.20656	236.7
[M+HCOO]-	618.20750	240.1
[M+CH3COO]-	632.22315	235.8
[M+Na-2H]-	594.18397	242.9
[M]+	573.20875	245.7
[M]-	573.20985	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.21658

238.0

[M+Na]+

596.19852

245.0

[M-H]-

572.20202

240.6

[M+NH4]+

591.24312

248.1

[M+K]+

612.17246

232.5

[M+H-H2O]+

556.20656

236.7

[M+HCOO]-

618.20750

240.1

[M+CH3COO]-

632.22315

235.8

[M+Na-2H]-

594.18397

242.9

[M]+

573.20875

245.7

[M]-

573.20985

245.7

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

Nk 1639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe