CID 6182119

Nsc673597

Structural Information

Molecular Formula
C22H22O4
SMILES
COC(=O)/C=C/CCC#CC1=CC=CC=C1C#CCC/C=C/C(=O)OC
InChI
InChI=1S/C22H22O4/c1-25-21(23)17-9-5-3-7-13-19-15-11-12-16-20(19)14-8-4-6-10-18-22(24)26-2/h9-12,15-18H,3-6H2,1-2H3/b17-9+,18-10+
InChIKey
AKYDCTYGZABMQP-BEQMOXJMSA-N
Compound name
methyl (E)-7-[2-[(E)-7-methoxy-7-oxohept-5-en-1-ynyl]phenyl]hept-2-en-6-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1518 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15908 188.5
[M+Na]+ 373.14102 197.0
[M-H]- 349.14452 189.7
[M+NH4]+ 368.18562 197.0
[M+K]+ 389.11496 190.1
[M+H-H2O]+ 333.14906 173.2
[M+HCOO]- 395.15000 196.0
[M+CH3COO]- 409.16565 226.1
[M+Na-2H]- 371.12647 185.0
[M]+ 350.15125 182.8
[M]- 350.15235 182.8
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

No patent data available for this compound.