CID 254966

Tetraacid

Structural Information

Molecular Formula
C17H28O12
SMILES
C(COCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)C(=O)O
InChI
InChI=1S/C17H28O12/c18-13(19)1-5-26-9-17(10-27-6-2-14(20)21,11-28-7-3-15(22)23)12-29-8-4-16(24)25/h1-12H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKey
KIGSIPUDIPIMRD-UHFFFAOYSA-N
Compound name
3-[3-(2-carboxyethoxy)-2,2-bis(2-carboxyethoxymethyl)propoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

424.15808 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.16536 197.8
[M+Na]+ 447.14730 199.8
[M-H]- 423.15080 198.8
[M+NH4]+ 442.19190 201.9
[M+K]+ 463.12124 194.7
[M+H-H2O]+ 407.15534 196.2
[M+HCOO]- 469.15628 201.6
[M+CH3COO]- 483.17193 216.0
[M+Na-2H]- 445.13275 186.6
[M]+ 424.15753 197.2
[M]- 424.15863 197.2
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