CID 107817

Tabtoxin

Structural Information

Molecular Formula
C11H19N3O6
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC[C@@]1(CNC1=O)O)N)O
InChI
InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1
InChIKey
BFSBNVPBVGFFCF-WDOVLDDZSA-N
Compound name
(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

519
Patents

289.12738 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13466 178.0
[M+Na]+ 312.11660 177.1
[M-H]- 288.12010 173.1
[M+NH4]+ 307.16120 182.6
[M+K]+ 328.09054 180.2
[M+H-H2O]+ 272.12464 165.6
[M+HCOO]- 334.12558 188.4
[M+CH3COO]- 348.14123 201.3
[M+Na-2H]- 310.10205 172.8
[M]+ 289.12683 180.4
[M]- 289.12793 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe