CID 6479320

Chembl3274119

Structural Information

Molecular Formula
C23H32O4
SMILES
CC/C(=C\CCC1=CC=C(C=C1)C(=O)OC)/CCC(C(=O)CC)C(=O)CC
InChI
InChI=1S/C23H32O4/c1-5-17(13-16-20(21(24)6-2)22(25)7-3)9-8-10-18-11-14-19(15-12-18)23(26)27-4/h9,11-12,14-15,20H,5-8,10,13,16H2,1-4H3/b17-9+
InChIKey
XFLXZQGRFWSYRN-RQZCQDPDSA-N
Compound name
methyl 4-[(E)-4-ethyl-8-oxo-7-propanoyldec-3-enyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

372.23007 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 194.9
[M+Na]+ 395.21929 197.1
[M-H]- 371.22279 196.6
[M+NH4]+ 390.26389 206.6
[M+K]+ 411.19323 194.1
[M+H-H2O]+ 355.22733 187.2
[M+HCOO]- 417.22827 211.5
[M+CH3COO]- 431.24392 221.9
[M+Na-2H]- 393.20474 189.1
[M]+ 372.22952 200.0
[M]- 372.23062 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe