PubChemLite - 7-deoxy-desulfo-12-acetylcylindrospermopsin (C17H23N5O4)

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)OC(=O)C

InChI

InChI=1S/C17H23N5O4/c1-8-13-7-18-16-19-10(3-11-5-15(24)21-17(25)20-11)4-12(22(13)16)6-14(8)26-9(2)23/h5,8,10,12-14H,3-4,6-7H2,1-2H3,(H,18,19)(H2,20,21,24,25)/t8-,10+,12+,13-,14+/m1/s1

InChIKey

MYFWFGYYCFRRTK-VMOOEMLUSA-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] acetate

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]+	362.18230	189.3
[M+Na]+	384.16424	195.9
[M-H]-	360.16774	186.4
[M+NH4]+	379.20884	196.9
[M+K]+	400.13818	189.2
[M+H-H2O]+	344.17228	179.6
[M+HCOO]-	406.17322	194.4
[M+CH3COO]-	420.18887	195.2
[M+Na-2H]-	382.14969	187.3
[M]+	361.17447	185.0
[M]-	361.17557	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.18230

189.3

[M+Na]+

384.16424

195.9

[M-H]-

360.16774

186.4

[M+NH4]+

379.20884

196.9

[M+K]+

400.13818

189.2

[M+H-H2O]+

344.17228

179.6

[M+HCOO]-

406.17322

194.4

[M+CH3COO]-

420.18887

195.2

[M+Na-2H]-

382.14969

187.3

[M]+

361.17447

185.0

[M]-

361.17557

185.0

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

7-deoxy-desulfo-12-acetylcylindrospermopsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe