PubChemLite - 11-nortetrodotoxin-6(r)-ol (C10H15N3O7)

Structural Information

Molecular Formula

SMILES

[C@H]12[C@@H]3[C@@H]([C@@H]4[C@H]([C@]1([C@H]([C@](O3)(O4)O)O)NC(=N[C@@H]2O)N)O)O

InChI

InChI=1S/C10H15N3O7/c11-8-12-6(16)1-3-2(14)4-5(15)9(1,13-8)7(17)10(18,19-3)20-4/h1-7,14-18H,(H3,11,12,13)/t1-,2+,3-,4-,5-,6-,7-,9-,10+/m1/s1

InChIKey

LSXWHXRWALCZSK-PRYRJKRZSA-N

Compound name

(1R,5R,6R,7R,9S,11S,12S,13R,14S)-3-amino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol

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]+	290.09828	164.8
[M+Na]+	312.08022	169.9
[M-H]-	288.08372	154.8
[M+NH4]+	307.12482	180.3
[M+K]+	328.05416	169.5
[M+H-H2O]+	272.08826	158.4
[M+HCOO]-	334.08920	159.9
[M+CH3COO]-	348.10485	170.4
[M+Na-2H]-	310.06567	175.5
[M]+	289.09045	164.8
[M]-	289.09155	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

290.09828

164.8

[M+Na]+

312.08022

169.9

[M-H]-

288.08372

154.8

[M+NH4]+

307.12482

180.3

[M+K]+

328.05416

169.5

[M+H-H2O]+

272.08826

158.4

[M+HCOO]-

334.08920

159.9

[M+CH3COO]-

348.10485

170.4

[M+Na-2H]-

310.06567

175.5

[M]+

289.09045

164.8

[M]-

289.09155

164.8

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

11-nortetrodotoxin-6(r)-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe