CID 21115649

Schembl194871

Structural Information

Molecular Formula
C18H26O7
SMILES
C1CCC(C1)(CC(=O)O)CC(=O)OC(=O)CC2(CCCC2)CC(=O)O
InChI
InChI=1S/C18H26O7/c19-13(20)9-17(5-1-2-6-17)11-15(23)25-16(24)12-18(10-14(21)22)7-3-4-8-18/h1-12H2,(H,19,20)(H,21,22)
InChIKey
CACMWTCOVZOJTQ-UHFFFAOYSA-N
Compound name
2-[1-[2-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

409
Patents

354.16785 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.175126 186.2
[M+Na]+ 377.157068 187.2
[M-H]- 353.160574 188.4
[M+NH4]+ 372.201673 203.6
[M+K]+ 393.131008 186.1
[M+H-H2O]+ 337.165110 182.4
[M+HCOO]- 399.166051 199.9
[M+CH3COO]- 413.181701 203.3
[M+Na-2H]- 375.142516 181.8
[M]+ 354.16730142 184.3
[M]- 354.16839858 184.3
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