Tetrodonic acid (C11H17N3O8)

Structural Information

Molecular Formula

SMILES

C([C@@]1([C@@H]([C@@H]2[C@H]3N=C(N[C@]2([C@H]([C@H]1O)O)[C@@H](O3)C(=O)O)N)O)O)O

InChI

InChI=1S/C11H17N3O8/c12-9-13-7-2-3(16)10(21,1-15)4(17)5(18)11(2,14-9)6(22-7)8(19)20/h2-7,15-18,21H,1H2,(H,19,20)(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,10+,11-/m1/s1

InChIKey

MWPMJZZQPDXVJT-JTUKEBEQSA-N

Compound name

(1R,2R,3R,4S,5R,6R,7S,11R)-9-amino-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)-12-oxa-8,10-diazatricyclo[5.3.2.01,6]dodec-8-ene-11-carboxylic acid

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]+	320.108836	168.1
[M+Na]+	342.090778	174.5
[M-H]-	318.094284	162.6
[M+NH4]+	337.135383	180.8
[M+K]+	358.064718	172.5
[M+H-H2O]+	302.098820	164.4
[M+HCOO]-	364.099761	172.3
[M+CH3COO]-	378.115411	197.2
[M+Na-2H]-	340.076226	169.8
[M]+	319.10101142	162.9
[M]-	319.10210858	162.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.108836

168.1

[M+Na]+

342.090778

174.5

[M-H]-

318.094284

162.6

[M+NH4]+

337.135383

180.8

[M+K]+

358.064718

172.5

[M+H-H2O]+

302.098820

164.4

[M+HCOO]-

364.099761

172.3

[M+CH3COO]-

378.115411

197.2

[M+Na-2H]-

340.076226

169.8

[M]+

319.10101142

162.9

[M]-

319.10210858

162.9

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

Tetrodonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe