PubChemLite - 1,2-bis(2-amino-5-fluorophenoxy)ethane-n,n,n',n'-tetraacetic acid tetrakis(acetoxymethyl) ester (C34H38F2N2O18)

Structural Information

Molecular Formula

SMILES

CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=C(C=C(C=C1)F)OCCOC2=C(C=CC(=C2)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

InChI

InChI=1S/C34H38F2N2O18/c1-21(39)49-17-53-31(43)13-37(14-32(44)54-18-50-22(2)40)27-7-5-25(35)11-29(27)47-9-10-48-30-12-26(36)6-8-28(30)38(15-33(45)55-19-51-23(3)41)16-34(46)56-20-52-24(4)42/h5-8,11-12H,9-10,13-20H2,1-4H3

InChIKey

ZXXWTKAFGAXGHZ-UHFFFAOYSA-N

Compound name

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-fluorophenoxy]ethoxy]-4-fluoroanilino]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]+	801.21602	279.0
[M+Na]+	823.19796	292.6
[M-H]-	799.20146	297.3
[M+NH4]+	818.24256	308.7
[M+K]+	839.17190	285.7
[M+H-H2O]+	783.20600	288.7
[M+HCOO]-	845.20694	280.6
[M+CH3COO]-	859.22259	297.5
[M+Na-2H]-	821.18341	269.6
[M]+	800.20819	283.6
[M]-	800.20929	283.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.21602

279.0

[M+Na]+

823.19796

292.6

[M-H]-

799.20146

297.3

[M+NH4]+

818.24256

308.7

[M+K]+

839.17190

285.7

[M+H-H2O]+

783.20600

288.7

[M+HCOO]-

845.20694

280.6

[M+CH3COO]-

859.22259

297.5

[M+Na-2H]-

821.18341

269.6

[M]+

800.20819

283.6

[M]-

800.20929

283.6

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

1,2-bis(2-amino-5-fluorophenoxy)ethane-n,n,n',n'-tetraacetic acid tetrakis(acetoxymethyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe