PubChemLite - Microcystbiopterin c (C16H23N5O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H](C)[C@@H](C2=CN=C3C(=N2)C(=O)NC(=N3)N)O)O)OC)O

InChI

InChI=1S/C16H23N5O7/c1-5(27-15-11(24)12(26-3)10(23)6(2)28-15)9(22)7-4-18-13-8(19-7)14(25)21-16(17)20-13/h4-6,9-12,15,22-24H,1-3H3,(H3,17,18,20,21,25)/t5-,6+,9-,10+,11-,12-,15-/m0/s1

InChIKey

BPYVAMUCYHHHRM-GGOUXBKLSA-N

Compound name

2-amino-6-[(1R,2S)-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-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]+	398.16704	195.1
[M+Na]+	420.14898	201.3
[M-H]-	396.15248	193.2
[M+NH4]+	415.19358	197.3
[M+K]+	436.12292	199.0
[M+H-H2O]+	380.15702	185.3
[M+HCOO]-	442.15796	201.5
[M+CH3COO]-	456.17361	220.7
[M+Na-2H]-	418.13443	193.9
[M]+	397.15921	194.3
[M]-	397.16031	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.16704

195.1

[M+Na]+

420.14898

201.3

[M-H]-

396.15248

193.2

[M+NH4]+

415.19358

197.3

[M+K]+

436.12292

199.0

[M+H-H2O]+

380.15702

185.3

[M+HCOO]-

442.15796

201.5

[M+CH3COO]-

456.17361

220.7

[M+Na-2H]-

418.13443

193.9

[M]+

397.15921

194.3

[M]-

397.16031

194.3

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

Microcystbiopterin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe