PubChemLite - Microcystbiopterin e (C16H23N5O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC)O)O)O

InChI

InChI=1S/C16H23N5O8/c1-5(28-15-12(25)11(24)10(23)7(29-15)4-27-2)9(22)6-3-18-13-8(19-6)14(26)21-16(17)20-13/h3,5,7,9-12,15,22-25H,4H2,1-2H3,(H3,17,18,20,21,26)/t5-,7+,9-,10+,11-,12+,15-/m0/s1

InChIKey

CARGJJGBCUDXAL-WOUHNLLESA-N

Compound name

2-amino-6-[(1R,2S)-1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropyl]-3H-pteridin-4-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]+	414.16194	196.7
[M+Na]+	436.14388	202.0
[M-H]-	412.14738	193.5
[M+NH4]+	431.18848	197.3
[M+K]+	452.11782	200.0
[M+H-H2O]+	396.15192	186.9
[M+HCOO]-	458.15286	201.7
[M+CH3COO]-	472.16851	221.5
[M+Na-2H]-	434.12933	195.4
[M]+	413.15411	195.5
[M]-	413.15521	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.16194

196.7

[M+Na]+

436.14388

202.0

[M-H]-

412.14738

193.5

[M+NH4]+

431.18848

197.3

[M+K]+

452.11782

200.0

[M+H-H2O]+

396.15192

186.9

[M+HCOO]-

458.15286

201.7

[M+CH3COO]-

472.16851

221.5

[M+Na-2H]-

434.12933

195.4

[M]+

413.15411

195.5

[M]-

413.15521

195.5

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

Microcystbiopterin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe