CID 380907

Plantaricin bn

Structural Information

Molecular Formula
C24H36O10
SMILES
C1CCCCC(C(=O)C(=O)C(CCC1)(CCC(=O)O)CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C24H36O10/c25-17(26)7-13-23(14-8-18(27)28)11-5-3-1-2-4-6-12-24(15-9-19(29)30,16-10-20(31)32)22(34)21(23)33/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey
ZPAOCLAKRURAOZ-UHFFFAOYSA-N
Compound name
3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

484.23083 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.23811 208.8
[M+Na]+ 507.22005 208.3
[M-H]- 483.22355 202.6
[M+NH4]+ 502.26465 213.8
[M+K]+ 523.19399 207.7
[M+H-H2O]+ 467.22809 208.5
[M+HCOO]- 529.22903 214.4
[M+CH3COO]- 543.24468 223.6
[M+Na-2H]- 505.20550 202.1
[M]+ 484.23028 204.5
[M]- 484.23138 204.5
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