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

7
Patents

382.178 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18528 192.3
[M+Na]+ 405.16722 199.8
[M-H]- 381.17072 198.6
[M+NH4]+ 400.21182 204.2
[M+K]+ 421.14116 192.4
[M+H-H2O]+ 365.17526 178.8
[M+HCOO]- 427.17620 203.3
[M+CH3COO]- 441.19185 219.4
[M+Na-2H]- 403.15267 189.1
[M]+ 382.17745 185.8
[M]- 382.17855 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