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

47
Patents

424.15808 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.165356 197.8
[M+Na]+ 447.147298 199.8
[M-H]- 423.150804 198.8
[M+NH4]+ 442.191903 201.9
[M+K]+ 463.121238 194.7
[M+H-H2O]+ 407.155340 196.2
[M+HCOO]- 469.156281 201.6
[M+CH3COO]- 483.171931 216.0
[M+Na-2H]- 445.132746 186.6
[M]+ 424.15753142 197.2
[M]- 424.15862858 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