PubChemLite - 7-chlororiboflavin (C16H17ClN4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1Cl)N=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C16H17ClN4O6/c1-6-2-9-8(3-7(6)17)18-12-14(19-16(27)20-15(12)26)21(9)4-10(23)13(25)11(24)5-22/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1

InChIKey

MQQMUVNIJRTNJX-LOWVWBTDSA-N

Compound name

7-chloro-8-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

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]+	397.09093	184.0
[M+Na]+	419.07287	193.3
[M-H]-	395.07637	178.9
[M+NH4]+	414.11747	189.7
[M+K]+	435.04681	187.5
[M+H-H2O]+	379.08091	176.9
[M+HCOO]-	441.08185	186.9
[M+CH3COO]-	455.09750	213.6
[M+Na-2H]-	417.05832	185.7
[M]+	396.08310	187.0
[M]-	396.08420	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.09093

184.0

[M+Na]+

419.07287

193.3

[M-H]-

395.07637

178.9

[M+NH4]+

414.11747

189.7

[M+K]+

435.04681

187.5

[M+H-H2O]+

379.08091

176.9

[M+HCOO]-

441.08185

186.9

[M+CH3COO]-

455.09750

213.6

[M+Na-2H]-

417.05832

185.7

[M]+

396.08310

187.0

[M]-

396.08420

187.0

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

7-chlororiboflavin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe