CID 53679786

Schembl288256

Structural Information

Molecular Formula
C12H24NO5
SMILES
CC(C(C)O)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3/p+1
InChIKey
BFUHRGXPEKKLCB-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-hydroxy-2-methylbutanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

262.16544 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.17272 158.2
[M+Na]+ 285.15466 161.4
[M-H]- 261.15816 156.8
[M+NH4]+ 280.19926 173.6
[M+K]+ 301.12860 157.2
[M+H-H2O]+ 245.16270 156.1
[M+HCOO]- 307.16364 174.4
[M+CH3COO]- 321.17929 192.1
[M+Na-2H]- 283.14011 159.7
[M]+ 262.16489 159.1
[M]- 262.16599 159.1
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