CID 468084

4-oxo-4-[?]yloxy-butanoic acid

Structural Information

Molecular Formula
C43H30O4
SMILES
C1CC2=C3CC4=CC5=C6C7C(C=C5)C=C8CCC9C=CC5=C%10C(=C(C2CC1OC(=O)CCC(=O)O)C=C5)C1=C3C4=C6C2=C1C%10=C9C8=C72
InChI
InChI=1S/C43H30O4/c44-28(45)11-12-29(46)47-23-8-10-24-26(16-23)25-9-7-18-2-1-17-3-4-19-13-20-5-6-21-14-22-15-27(24)37-35(22)40-34(21)33(20)39-32(19)30(17)38-31(18)36(25)41(37)43(38)42(39)40/h1-2,5-7,9,13-14,17,20,23,26,33H,3-4,8,10-12,15-16H2,(H,44,45)
InChIKey
XWIALZSLFFBZGP-UHFFFAOYSA-N
Compound name
4-oxo-4-(7-tridecacyclo[22.13.1.13,33.04,9.010,32.013,31.016,29.019,28.021,26.025,36.027,35.030,34.037,39]nonatriaconta-1(38),3,10(32),11,13(31),14,19,22,24,27,29,33(39),34,36-tetradecaenyloxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.2144 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.22168 213.7
[M+Na]+ 633.20362 218.4
[M-H]- 609.20712 221.1
[M+NH4]+ 628.24822 228.0
[M+K]+ 649.17756 207.1
[M+H-H2O]+ 593.21166 213.3
[M+HCOO]- 655.21260 212.4
[M+CH3COO]- 669.22825 216.6
[M+Na-2H]- 631.18907 210.7
[M]+ 610.21385 217.7
[M]- 610.21495 217.7
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.