CID 19838749

Schembl22116165

Structural Information

Molecular Formula
C12H22NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCC(=O)O
InChI
InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/p+1
InChIKey
NXJAXUYOQLTISD-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

22
Patents

276.1447 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.15198 160.1
[M+Na]+ 299.13392 163.7
[M-H]- 275.13742 158.7
[M+NH4]+ 294.17852 178.1
[M+K]+ 315.10786 158.8
[M+H-H2O]+ 259.14196 157.7
[M+HCOO]- 321.14290 184.7
[M+CH3COO]- 335.15855 192.2
[M+Na-2H]- 297.11937 163.0
[M]+ 276.14415 162.4
[M]- 276.14525 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe