CID 117573

Didodecyl hydrogen citrate

Structural Information

Molecular Formula
C30H56O7
SMILES
CCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCC)(C(=O)O)O
InChI
InChI=1S/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-23-36-27(31)25-30(35,29(33)34)26-28(32)37-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-26H2,1-2H3,(H,33,34)
InChIKey
MUURADZHQSPGFN-UHFFFAOYSA-N
Compound name
4-dodecoxy-2-(2-dodecoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

509
Patents

528.4026 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.40988 232.4
[M+Na]+ 551.39182 236.1
[M-H]- 527.39532 224.6
[M+NH4]+ 546.43642 235.5
[M+K]+ 567.36576 236.2
[M+H-H2O]+ 511.39986 230.6
[M+HCOO]- 573.40080 236.5
[M+CH3COO]- 587.41645 245.4
[M+Na-2H]- 549.37727 218.1
[M]+ 528.40205 232.6
[M]- 528.40315 232.6
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