PubChemLite - 644979-16-8 (C35H45N2O5S)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3CCCCS(=O)(=O)O)(C)C)CCCCCC(=O)O)C

InChI

InChI=1S/C35H44N2O5S/c1-34(2)27-17-10-12-19-29(27)36(24-14-6-9-23-33(38)39)31(34)21-7-5-8-22-32-35(3,4)28-18-11-13-20-30(28)37(32)25-15-16-26-43(40,41)42/h5,7-8,10-13,17-22H,6,9,14-16,23-26H2,1-4H3,(H-,38,39,40,41,42)/p+1

InChIKey

DLAZDWJBELMOFD-UHFFFAOYSA-O

Compound name

6-[2-[(1E,3E,5Z)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic 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]+	606.31221	254.0
[M+Na]+	628.29415	258.7
[M-H]-	604.29765	256.3
[M+NH4]+	623.33875	262.4
[M+K]+	644.26809	244.6
[M+H-H2O]+	588.30219	250.1
[M+HCOO]-	650.30313	259.1
[M+CH3COO]-	664.31878	246.6
[M+Na-2H]-	626.27960	252.2
[M]+	605.30438	260.8
[M]-	605.30548	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.31221

254.0

[M+Na]+

628.29415

258.7

[M-H]-

604.29765

256.3

[M+NH4]+

623.33875

262.4

[M+K]+

644.26809

244.6

[M+H-H2O]+

588.30219

250.1

[M+HCOO]-

650.30313

259.1

[M+CH3COO]-

664.31878

246.6

[M+Na-2H]-

626.27960

252.2

[M]+

605.30438

260.8

[M]-

605.30548

260.8

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

644979-16-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe