PubChemLite - 114764-54-4 (C27H22FN7O11S3)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=CC=CC=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)F

InChI

InChI=1S/C27H22FN7O11S3/c28-25-30-26(32-27(31-25)35-7-9-46-10-8-35)29-19-13-16(47(37,38)39)11-15-12-20(48(40,41)42)22(23(36)21(15)19)34-33-18-6-5-14-3-1-2-4-17(14)24(18)49(43,44)45/h1-6,11-13,36H,7-10H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)

InChIKey

FHCCHNQGFHQMOI-UHFFFAOYSA-N

Compound name

5-[(4-fluoro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic 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]+	736.05965	246.8
[M+Na]+	758.04159	258.1
[M-H]-	734.04509	243.0
[M+NH4]+	753.08619	250.5
[M+K]+	774.01553	242.6
[M+H-H2O]+	718.04963	233.0
[M+HCOO]-	780.05057	251.9
[M+CH3COO]-	794.06622	255.3
[M+Na-2H]-	756.02704	257.9
[M]+	735.05182	278.3
[M]-	735.05292	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.05965

246.8

[M+Na]+

758.04159

258.1

[M-H]-

734.04509

243.0

[M+NH4]+

753.08619

250.5

[M+K]+

774.01553

242.6

[M+H-H2O]+

718.04963

233.0

[M+HCOO]-

780.05057

251.9

[M+CH3COO]-

794.06622

255.3

[M+Na-2H]-

756.02704

257.9

[M]+

735.05182

278.3

[M]-

735.05292

278.3

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

114764-54-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe