PubChemLite - 7-deoxy-desulfo-cylindrospermopsin (C15H21N5O3)

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)O

InChI

InChI=1S/C15H21N5O3/c1-7-11-6-16-14-17-8(3-10(20(11)14)5-12(7)21)2-9-4-13(22)19-15(23)18-9/h4,7-8,10-12,21H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,22,23)/t7-,8+,10+,11-,12+/m1/s1

InChIKey

HKUZFYRVEQYWCO-GATYQTQLSA-N

Compound name

6-[[(4S,5R,6S,8S,10R)-6-hydroxy-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-10-yl]methyl]-1H-pyrimidine-2,4-dione

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]+	320.17171	180.2
[M+Na]+	342.15365	187.7
[M-H]-	318.15715	176.2
[M+NH4]+	337.19825	189.2
[M+K]+	358.12759	179.9
[M+H-H2O]+	302.16169	171.0
[M+HCOO]-	364.16263	185.3
[M+CH3COO]-	378.17828	186.6
[M+Na-2H]-	340.13910	179.6
[M]+	319.16388	173.6
[M]-	319.16498	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.17171

180.2

[M+Na]+

342.15365

187.7

[M-H]-

318.15715

176.2

[M+NH4]+

337.19825

189.2

[M+K]+

358.12759

179.9

[M+H-H2O]+

302.16169

171.0

[M+HCOO]-

364.16263

185.3

[M+CH3COO]-

378.17828

186.6

[M+Na-2H]-

340.13910

179.6

[M]+

319.16388

173.6

[M]-

319.16498

173.6

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

7-deoxy-desulfo-cylindrospermopsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe