PubChemLite - Microcystbiopterin d (C17H25N5O9)

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)C(CO)O)O)OC)O

InChI

InChI=1S/C17H25N5O9/c1-5(9(25)6-3-19-14-8(20-6)15(28)22-17(18)21-14)30-16-11(27)13(29-2)10(26)12(31-16)7(24)4-23/h3,5,7,9-13,16,23-27H,4H2,1-2H3,(H3,18,19,21,22,28)/t5-,7?,9-,10+,11-,12+,13-,16-/m0/s1

InChIKey

GZGGCZMRCDEKCK-NEWBKQJXSA-N

Compound name

2-amino-6-[(1R,2S)-2-[(2S,3S,4S,5S,6R)-6-(1,2-dihydroxyethyl)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-1-hydroxypropyl]-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]+	444.17250	201.7
[M+Na]+	466.15444	205.4
[M-H]-	442.15794	197.2
[M+NH4]+	461.19904	200.3
[M+K]+	482.12838	204.3
[M+H-H2O]+	426.16248	192.1
[M+HCOO]-	488.16342	204.1
[M+CH3COO]-	502.17907	226.6
[M+Na-2H]-	464.13989	198.9
[M]+	443.16467	200.1
[M]-	443.16577	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17250

201.7

[M+Na]+

466.15444

205.4

[M-H]-

442.15794

197.2

[M+NH4]+

461.19904

200.3

[M+K]+

482.12838

204.3

[M+H-H2O]+

426.16248

192.1

[M+HCOO]-

488.16342

204.1

[M+CH3COO]-

502.17907

226.6

[M+Na-2H]-

464.13989

198.9

[M]+

443.16467

200.1

[M]-

443.16577

200.1

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

Microcystbiopterin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe