CID 446576

Autoinducer-2

Structural Information

Molecular Formula
C5H10BO7
SMILES
[B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O
InChI
InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1
InChIKey
ACKRRKSNOOISSG-VPENINKCSA-N
Compound name
(1R,5S,8S)-3,3-dihydroxy-5-methyl-2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane-1,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

595
References

13
Patents

193.05196 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.05924 129.2
[M+Na]+ 216.04118 137.8
[M-H]- 192.04468 129.4
[M+NH4]+ 211.08578 151.5
[M+K]+ 232.01512 139.4
[M+H-H2O]+ 176.04922 131.7
[M+HCOO]- 238.05016 143.2
[M+CH3COO]- 252.06581 165.2
[M+Na-2H]- 214.02663 139.0
[M]+ 193.05141 128.6
[M]- 193.05251 128.6
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