CID 390986

Calcein am

Structural Information

Molecular Formula
C46H46N2O23
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

compound 2d structure
1
Annotation Hits

471
References

22534
Patents

994.24915 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.