PubChemLite - Microcystbiopterin a (C18H27N5O8)

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)CO)OC)OC)OC

InChI

InChI=1S/C18H27N5O8/c1-7(11(25)8-5-20-15-10(21-8)16(26)23-18(19)22-15)30-17-14(29-4)13(28-3)12(27-2)9(6-24)31-17/h5,7,9,11-14,17,24-25H,6H2,1-4H3,(H3,19,20,22,23,26)/t7-,9+,11-,12+,13-,14-,17-/m0/s1

InChIKey

DGKUISNXCLDEPS-PJPSGOJHSA-N

Compound name

2-amino-6-[(1R,2S)-1-hydroxy-2-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-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]+	442.19325	204.2
[M+Na]+	464.17519	209.4
[M-H]-	440.17869	203.2
[M+NH4]+	459.21979	205.0
[M+K]+	480.14913	208.4
[M+H-H2O]+	424.18323	193.5
[M+HCOO]-	486.18417	211.5
[M+CH3COO]-	500.19982	230.6
[M+Na-2H]-	462.16064	202.9
[M]+	441.18542	207.1
[M]-	441.18652	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.19325

204.2

[M+Na]+

464.17519

209.4

[M-H]-

440.17869

203.2

[M+NH4]+

459.21979

205.0

[M+K]+

480.14913

208.4

[M+H-H2O]+

424.18323

193.5

[M+HCOO]-

486.18417

211.5

[M+CH3COO]-

500.19982

230.6

[M+Na-2H]-

462.16064

202.9

[M]+

441.18542

207.1

[M]-

441.18652

207.1

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

Microcystbiopterin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe