CID 6477651

Zofimarin

Structural Information

Molecular Formula
C33H46O9
SMILES
C/C=C/C=C\C(=O)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC)C)OCC23C[C@@H]4[C@@H](CC[C@H]4C5(C2(C(=CC3C5)C(C)C)C(=O)O)C=O)C)O
InChI
InChI=1S/C33H46O9/c1-7-8-9-10-25(35)42-28-26(36)29(41-20(5)27(28)39-6)40-17-32-15-22-19(4)11-12-23(22)31(16-34)14-21(32)13-24(18(2)3)33(31,32)30(37)38/h7-10,13,16,18-23,26-29,36H,11-12,14-15,17H2,1-6H3,(H,37,38)/b8-7+,10-9-/t19-,20-,21?,22-,23-,26+,27-,28+,29-,31?,32?,33?/m1/s1
InChIKey
BRDAGCMKJWBIKZ-OSRFYGLNSA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyl]oxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

586.3142 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.32148 236.0
[M+Na]+ 609.30342 237.9
[M-H]- 585.30692 239.6
[M+NH4]+ 604.34802 250.7
[M+K]+ 625.27736 234.9
[M+H-H2O]+ 569.31146 235.5
[M+HCOO]- 631.31240 238.7
[M+CH3COO]- 645.32805 256.9
[M+Na-2H]- 607.28887 228.1
[M]+ 586.31365 240.7
[M]- 586.31475 240.7
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.