CID 3086219

Ns00127009

Structural Information

Molecular Formula
C18H34O4
SMILES
CCC[C@@H](CC)OC(=O)CCCCC(=O)OCC[C@H](C)CC
InChI
InChI=1S/C18H34O4/c1-5-10-16(7-3)22-18(20)12-9-8-11-17(19)21-14-13-15(4)6-2/h15-16H,5-14H2,1-4H3/t15-,16-/m1/s1
InChIKey
YQIYZCCPWPZMMT-HZPDHXFCSA-N
Compound name
6-O-[(3R)-hexan-3-yl] 1-O-[(3R)-3-methylpentyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.2457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.252976 184.3
[M+Na]+ 337.234918 186.3
[M-H]- 313.238424 182.7
[M+NH4]+ 332.279523 198.8
[M+K]+ 353.208858 185.6
[M+H-H2O]+ 297.242960 177.6
[M+HCOO]- 359.243901 201.6
[M+CH3COO]- 373.259551 211.2
[M+Na-2H]- 335.220366 180.1
[M]+ 314.24515142 191.8
[M]- 314.24624858 191.8
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

No patent data available for this compound.