PubChemLite - Dtxsid50889822 (C27H22FN9O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)F

InChI

InChI=1S/C27H22FN9O10S3/c1-13-4-2-3-5-18(13)32-27-34-24(28)33-26(35-27)30-15-6-7-19(20(10-15)31-25(29)38)36-37-21-12-17-14(9-23(21)50(45,46)47)8-16(48(39,40)41)11-22(17)49(42,43)44/h2-12H,1H3,(H3,29,31,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,30,32,33,34,35)

InChIKey

UCGNAQKRUSPGHH-UHFFFAOYSA-N

Compound name

7-[[2-(carbamoylamino)-4-[[4-fluoro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic 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]+	748.07088	258.3
[M+Na]+	770.05282	270.1
[M-H]-	746.05632	257.2
[M+NH4]+	765.09742	263.1
[M+K]+	786.02676	256.3
[M+H-H2O]+	730.06086	242.1
[M+HCOO]-	792.06180	264.1
[M+CH3COO]-	806.07745	267.0
[M+Na-2H]-	768.03827	277.1
[M]+	747.06305	297.2
[M]-	747.06415	297.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.07088

258.3

[M+Na]+

770.05282

270.1

[M-H]-

746.05632

257.2

[M+NH4]+

765.09742

263.1

[M+K]+

786.02676

256.3

[M+H-H2O]+

730.06086

242.1

[M+HCOO]-

792.06180

264.1

[M+CH3COO]-

806.07745

267.0

[M+Na-2H]-

768.03827

277.1

[M]+

747.06305

297.2

[M]-

747.06415

297.2

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

Dtxsid50889822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe