CID 85907

Butanedioic acid, 2,3-dihydroxy-, dicyclohexyl ester

Structural Information

Molecular Formula
C16H26O6
SMILES
C1CCC(CC1)OC(=O)C(C(C(=O)OC2CCCCC2)O)O
InChI
InChI=1S/C16H26O6/c17-13(15(19)21-11-7-3-1-4-8-11)14(18)16(20)22-12-9-5-2-6-10-12/h11-14,17-18H,1-10H2
InChIKey
UXHUJQMSTNOTRT-UHFFFAOYSA-N
Compound name
dicyclohexyl 2,3-dihydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

314.17294 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.180216 174.0
[M+Na]+ 337.162158 171.7
[M-H]- 313.165664 174.9
[M+NH4]+ 332.206763 185.3
[M+K]+ 353.136098 171.5
[M+H-H2O]+ 297.170200 166.7
[M+HCOO]- 359.171141 183.5
[M+CH3COO]- 373.186791 198.7
[M+Na-2H]- 335.147606 169.7
[M]+ 314.17239142 166.1
[M]- 314.17348858 166.1
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