PubChemLite - Calcein am (C46H46N2O23)

Structural Information

Molecular Formula

SMILES

CC(=O)OCOC(=O)CN(CC1=CC2=C(C=C1OC(=O)C)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=C(C(=C3)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

InChI

InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3

InChIKey

BQRGNLJZBFXNCZ-UHFFFAOYSA-N

Compound name

acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-[[3',6'-diacetyloxy-7'-[[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]methyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl]amino]acetate

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]+	995.25643	293.3
[M+Na]+	1017.2384	291.3
[M-H]-	993.24187	300.8
[M+NH4]+	1012.2830	295.7
[M+K]+	1033.2123	283.2
[M+H-H2O]+	977.24641	279.4
[M+HCOO]-	1039.2474	296.2
[M+CH3COO]-	1053.2630	298.7
[M+Na-2H]-	1015.2238	317.9
[M]+	994.24860	319.3
[M]-	994.24970	319.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.25643

293.3

[M+Na]+

1017.2384

291.3

[M-H]-

993.24187

300.8

[M+NH4]+

1012.2830

295.7

[M+K]+

1033.2123

283.2

[M+H-H2O]+

977.24641

279.4

[M+HCOO]-

1039.2474

296.2

[M+CH3COO]-

1053.2630

298.7

[M+Na-2H]-

1015.2238

317.9

[M]+

994.24860

319.3

[M]-

994.24970

319.3

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

Calcein am

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe