PubChemLite - 5-(octadecylthiocarbamoylamino)fluorescein (C39H50N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=S)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O

InChI

InChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-38(47)41-28-18-21-32-31(25-28)37(44)46-39(32)33-22-19-29(42)26-35(33)45-36-27-30(43)20-23-34(36)39/h18-23,25-27,42-43H,2-17,24H2,1H3,(H2,40,41,47)

InChIKey

RFUZGLNSFGBBJW-UHFFFAOYSA-N

Compound name

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-octadecylthiourea

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]+	659.35134	260.8
[M+Na]+	681.33328	261.5
[M-H]-	657.33678	264.1
[M+NH4]+	676.37788	263.9
[M+K]+	697.30722	255.6
[M+H-H2O]+	641.34132	251.5
[M+HCOO]-	703.34226	265.7
[M+CH3COO]-	717.35791	273.9
[M+Na-2H]-	679.31873	259.2
[M]+	658.34351	269.0
[M]-	658.34461	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.35134

260.8

[M+Na]+

681.33328

261.5

[M-H]-

657.33678

264.1

[M+NH4]+

676.37788

263.9

[M+K]+

697.30722

255.6

[M+H-H2O]+

641.34132

251.5

[M+HCOO]-

703.34226

265.7

[M+CH3COO]-

717.35791

273.9

[M+Na-2H]-

679.31873

259.2

[M]+

658.34351

269.0

[M]-

658.34461

269.0

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

5-(octadecylthiocarbamoylamino)fluorescein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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