CID 9938325

243670-14-6

Structural Information

Molecular Formula
C36H26O8
SMILES
C1=CC2=C3C4=C(C=C(C=C4)OCCCC(=O)O)C(=O)C5=CC=CC(=C53)C6=C2C(=C1)C(=O)C7=C6C=CC(=C7)OCCCC(=O)O
InChI
InChI=1S/C36H26O8/c37-29(38)9-3-15-43-19-12-14-22-27(17-19)35(41)25-7-1-5-23-31-21-13-11-20(44-16-4-10-30(39)40)18-28(21)36(42)26-8-2-6-24(34(26)31)32(22)33(23)25/h1-2,5-8,11-14,17-18H,3-4,9-10,15-16H2,(H,37,38)(H,39,40)
InChIKey
XZWIRUDAKQRKFW-UHFFFAOYSA-N
Compound name
4-[[19-(3-carboxypropoxy)-9,22-dioxo-6-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaenyl]oxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

586.1628 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.17008 241.1
[M+Na]+ 609.15202 259.7
[M+NH4]+ 604.19662 247.5
[M+K]+ 625.12596 248.9
[M-H]- 585.15552 245.0
[M+Na-2H]- 607.13747 243.6
[M]+ 586.16225 245.2
[M]- 586.16335 245.2
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