CID 5458468

(2s,3s)-2-hydroxytridecane-1,2,3-tricarboxylic acid

Structural Information

Molecular Formula
C16H28O7
SMILES
CCCCCCCCCC[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1
InChIKey
DQIHPEKINXOMBM-WBMJQRKESA-N
Compound name
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

332.1835 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19078 180.1
[M+Na]+ 355.17272 181.2
[M-H]- 331.17622 173.2
[M+NH4]+ 350.21732 178.7
[M+K]+ 371.14666 179.6
[M+H-H2O]+ 315.18076 174.6
[M+HCOO]- 377.18170 182.2
[M+CH3COO]- 391.19735 202.7
[M+Na-2H]- 353.15817 176.5
[M]+ 332.18295 182.5
[M]- 332.18405 182.5
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