PubChemLite - Calcein (C30H26N2O13)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)OC5=C3C=C(C(=C5)O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChIKey

DEGAKNSWVGKMLS-UHFFFAOYSA-N

Compound name

2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic 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]+	623.15078	239.4
[M+Na]+	645.13272	242.0
[M-H]-	621.13622	240.9
[M+NH4]+	640.17732	242.4
[M+K]+	661.10666	240.2
[M+H-H2O]+	605.14076	227.0
[M+HCOO]-	667.14170	244.1
[M+CH3COO]-	681.15735	247.9
[M+Na-2H]-	643.11817	261.6
[M]+	622.14295	264.1
[M]-	622.14405	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.15078

239.4

[M+Na]+

645.13272

242.0

[M-H]-

621.13622

240.9

[M+NH4]+

640.17732

242.4

[M+K]+

661.10666

240.2

[M+H-H2O]+

605.14076

227.0

[M+HCOO]-

667.14170

244.1

[M+CH3COO]-

681.15735

247.9

[M+Na-2H]-

643.11817

261.6

[M]+

622.14295

264.1

[M]-

622.14405

264.1

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

Calcein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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