PubChemLite - Deoxycylindrospermopsin zwitterion (C15H22N5O6S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)CC4=CC(=O)NC(=O)N4)OS(=O)(=O)O

InChI

InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H4,16,17,18,19,21,22,23,24,25)/p+1/t7-,8+,10+,11-,12+/m1/s1

InChIKey

UAKZERPIIKNQHK-GATYQTQLSA-O

Compound name

[(4S,5R,6S,8S,10R)-10-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-5-methyl-2,11-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-1(12)-en-6-yl] hydrogen sulfate

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]+	401.13638	190.7
[M+Na]+	423.11832	196.8
[M-H]-	399.12182	185.9
[M+NH4]+	418.16292	195.7
[M+K]+	439.09226	184.5
[M+H-H2O]+	383.12636	186.8
[M+HCOO]-	445.12730	188.9
[M+CH3COO]-	459.14295	201.4
[M+Na-2H]-	421.10377	194.3
[M]+	400.12855	185.8
[M]-	400.12965	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.13638

190.7

[M+Na]+

423.11832

196.8

[M-H]-

399.12182

185.9

[M+NH4]+

418.16292

195.7

[M+K]+

439.09226

184.5

[M+H-H2O]+

383.12636

186.8

[M+HCOO]-

445.12730

188.9

[M+CH3COO]-

459.14295

201.4

[M+Na-2H]-

421.10377

194.3

[M]+

400.12855

185.8

[M]-

400.12965

185.8

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

Deoxycylindrospermopsin zwitterion

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe