CID 254966

35638-19-8

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

30
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 199.5
[M+Na]+ 447.14730 200.7
[M+NH4]+ 442.19190 204.1
[M+K]+ 463.12124 198.7
[M-H]- 423.15080 198.3
[M+Na-2H]- 445.13275 206.1
[M]+ 424.15753 199.3
[M]- 424.15863 199.3
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