Apterin (C20H24O10)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1

InChIKey

ALEQYOXVXJKFOM-KTZZUYPUSA-N

Compound name

(8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one

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]+	425.144206	194.0
[M+Na]+	447.126148	200.1
[M-H]-	423.129654	198.5
[M+NH4]+	442.170753	200.6
[M+K]+	463.100088	201.2
[M+H-H2O]+	407.134190	188.8
[M+HCOO]-	469.135131	200.1
[M+CH3COO]-	483.150781	220.8
[M+Na-2H]-	445.111596	196.1
[M]+	424.13638142	197.7
[M]-	424.13747858	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.144206

194.0

[M+Na]+

447.126148

200.1

[M-H]-

423.129654

198.5

[M+NH4]+

442.170753

200.6

[M+K]+

463.100088

201.2

[M+H-H2O]+

407.134190

188.8

[M+HCOO]-

469.135131

200.1

[M+CH3COO]-

483.150781

220.8

[M+Na-2H]-

445.111596

196.1

[M]+

424.13638142

197.7

[M]-

424.13747858

197.7

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

Apterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe