CID 11810308

167944-94-7

Structural Information

Molecular Formula
C17H30O6
SMILES
CC(C)(C)OC(=O)[C@@H](CC1(CCCC1)C(=O)O)COCCOC
InChI
InChI=1S/C17H30O6/c1-16(2,3)23-14(18)13(12-22-10-9-21-4)11-17(15(19)20)7-5-6-8-17/h13H,5-12H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKey
HYBVWCCIEBYQJZ-ZDUSSCGKSA-N
Compound name
1-[(2S)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

330.20422 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21150 181.1
[M+Na]+ 353.19344 183.3
[M-H]- 329.19694 181.7
[M+NH4]+ 348.23804 197.5
[M+K]+ 369.16738 183.5
[M+H-H2O]+ 313.20148 176.5
[M+HCOO]- 375.20242 196.4
[M+CH3COO]- 389.21807 205.0
[M+Na-2H]- 351.17889 180.0
[M]+ 330.20367 185.0
[M]- 330.20477 185.0
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