CID 6434594

C 59

Structural Information

Molecular Formula
C25H34O7
SMILES
COC(=O)CCC/C=C\CC1[C@H](C(CC1O)O)/C=C/C2(OCCO2)COC3=CC=CC=C3
InChI
InChI=1S/C25H34O7/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)13-14-25(31-15-16-32-25)18-30-19-9-5-4-6-10-19/h2,4-7,9-10,13-14,20-23,26-27H,3,8,11-12,15-18H2,1H3/b7-2-,14-13+/t20?,21-,22?,23?/m1/s1
InChIKey
HABBPJCMMSFYJB-LJJGBDBMSA-N
Compound name
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 209.3
[M+Na]+ 469.21966 215.3
[M+NH4]+ 464.26426 213.9
[M+K]+ 485.19360 212.8
[M-H]- 445.22316 212.4
[M+Na-2H]- 467.20511 210.1
[M]+ 446.22989 210.6
[M]- 446.23099 210.6
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.