PubChemLite - 7-deoxy-cylindrospermopsin (C15H21N5O6S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)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,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1

InChIKey

UQRKOHUZCZBNCN-GATYQTQLSA-N

Compound name

[(4S,5R,6S,8S,10R)-10-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-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]+	400.12853	192.7
[M+Na]+	422.11047	199.8
[M-H]-	398.11397	188.7
[M+NH4]+	417.15507	198.7
[M+K]+	438.08441	193.6
[M+H-H2O]+	382.11851	186.0
[M+HCOO]-	444.11945	192.5
[M+CH3COO]-	458.13510	211.2
[M+Na-2H]-	420.09592	192.9
[M]+	399.12070	191.1
[M]-	399.12180	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.12853

192.7

[M+Na]+

422.11047

199.8

[M-H]-

398.11397

188.7

[M+NH4]+

417.15507

198.7

[M+K]+

438.08441

193.6

[M+H-H2O]+

382.11851

186.0

[M+HCOO]-

444.11945

192.5

[M+CH3COO]-

458.13510

211.2

[M+Na-2H]-

420.09592

192.9

[M]+

399.12070

191.1

[M]-

399.12180

191.1

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

7-deoxy-cylindrospermopsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe