CID 379014

Nsc662778

Structural Information

Molecular Formula
C23H24O4
SMILES
CC(C)CC(C#CCCOC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C23H24O4/c1-18(2)17-21(27-23(25)20-13-7-4-8-14-20)15-9-10-16-26-22(24)19-11-5-3-6-12-19/h3-8,11-14,18,21H,10,16-17H2,1-2H3
InChIKey
ONXLYCNPIAFKGG-UHFFFAOYSA-N
Compound name
(5-benzoyloxy-7-methyloct-3-ynyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.16745 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.17473 194.5
[M+Na]+ 387.15667 200.1
[M-H]- 363.16017 197.2
[M+NH4]+ 382.20127 204.3
[M+K]+ 403.13061 194.1
[M+H-H2O]+ 347.16471 179.6
[M+HCOO]- 409.16565 207.5
[M+CH3COO]- 423.18130 219.0
[M+Na-2H]- 385.14212 191.6
[M]+ 364.16690 191.3
[M]- 364.16800 191.3
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

No patent data available for this compound.