PubChemLite - 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]+	320.10884	165.6
[M+Na]+	342.09078	169.1
[M+NH4]+	337.13538	170.0
[M+K]+	358.06472	169.6
[M-H]-	318.09428	161.3
[M+Na-2H]-	340.07623	162.6
[M]+	319.10101	164.1
[M]-	319.10211	164.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.10884

165.6

[M+Na]+

342.09078

169.1

[M+NH4]+

337.13538

170.0

[M+K]+

358.06472

169.6

[M-H]-

318.09428

161.3

[M+Na-2H]-

340.07623

162.6

[M]+

319.10101

164.1

[M]-

319.10211

164.1

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