CID 16074357

Schembl5763449

Structural Information

Molecular Formula
C23H26O5
SMILES
COC(=O)CC1=CC=C(C=C1)C#CCCC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C23H26O5/c1-27-21(25)14-18-11-9-17(10-12-18)6-4-5-13-23(19-7-2-3-8-19)16-20(24)15-22(26)28-23/h9-12,19H,2-3,5,7-8,13-16H2,1H3
InChIKey
IIZVGFIBORNWII-UHFFFAOYSA-N
Compound name
methyl 2-[4-[4-(2-cyclopentyl-4,6-dioxooxan-2-yl)but-1-ynyl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

382.178 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.185276 192.3
[M+Na]+ 405.167218 199.8
[M-H]- 381.170724 198.6
[M+NH4]+ 400.211823 204.2
[M+K]+ 421.141158 192.4
[M+H-H2O]+ 365.175260 178.8
[M+HCOO]- 427.176201 203.3
[M+CH3COO]- 441.191851 219.4
[M+Na-2H]- 403.152666 189.1
[M]+ 382.17745142 185.8
[M]- 382.17854858 185.8
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

patents stripe