CID 11810308

Schembl7073976

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
2
Annotation Hits

0
References

56
Patents

330.20422 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.211496 181.1
[M+Na]+ 353.193438 183.3
[M-H]- 329.196944 181.7
[M+NH4]+ 348.238043 197.5
[M+K]+ 369.167378 183.5
[M+H-H2O]+ 313.201480 176.5
[M+HCOO]- 375.202421 196.4
[M+CH3COO]- 389.218071 205.0
[M+Na-2H]- 351.178886 180.0
[M]+ 330.20367142 185.0
[M]- 330.20476858 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