PubChemLite - Riboflavin, 7-chloro-7,8-didemethyl-8-ethyl- (C17H19ClN4O6)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(C=C1Cl)N=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C17H19ClN4O6/c1-2-7-3-10-9(4-8(7)18)19-13-15(20-17(28)21-16(13)27)22(10)5-11(24)14(26)12(25)6-23/h3-4,11-12,14,23-26H,2,5-6H2,1H3,(H,21,27,28)/t11-,12+,14-/m0/s1

InChIKey

FAUZVCPGHSRNCP-SCRDCRAPSA-N

Compound name

7-chloro-8-ethyl-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]+	411.10658	188.3
[M+Na]+	433.08852	197.1
[M-H]-	409.09202	183.0
[M+NH4]+	428.13312	193.4
[M+K]+	449.06246	191.1
[M+H-H2O]+	393.09656	181.0
[M+HCOO]-	455.09750	190.8
[M+CH3COO]-	469.11315	216.4
[M+Na-2H]-	431.07397	189.5
[M]+	410.09875	191.6
[M]-	410.09985	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.10658

188.3

[M+Na]+

433.08852

197.1

[M-H]-

409.09202

183.0

[M+NH4]+

428.13312

193.4

[M+K]+

449.06246

191.1

[M+H-H2O]+

393.09656

181.0

[M+HCOO]-

455.09750

190.8

[M+CH3COO]-

469.11315

216.4

[M+Na-2H]-

431.07397

189.5

[M]+

410.09875

191.6

[M]-

410.09985

191.6

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

Riboflavin, 7-chloro-7,8-didemethyl-8-ethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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