CID 6475649

(5r)-7-{[(3s,4s,2r,5r,6r)-4-((2z,4e)-2-methylhexa-2,4-dienoyloxy)-3-hydroxy-5-methoxy-6-methylperhydropyran-2-yloxy]methyl}-1-formyl-5-methyl-9-(methylethyl)tetracyclo[6.4.0.0<2,6>.0<7,11>]dodec-9-ene-8-carboxylic acid

Structural Information

Molecular Formula
C33H46O9
SMILES
C/C=C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC)C)OCC23[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/c1-8-9-10-19(5)28(36)42-27-25(35)29(41-20(6)26(27)39-7)40-16-32-21-13-23(17(2)3)33(32,30(37)38)31(14-21,15-34)22-12-11-18(4)24(22)32/h8-10,13,15,17-18,20-22,24-27,29,35H,11-12,14,16H2,1-7H3,(H,37,38)/b9-8+,19-10-/t18-,20-,21?,22-,24-,25+,26-,27+,29-,31?,32?,33?/m1/s1
InChIKey
VTHNFNHGJKJDGR-ITWBHLDXSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4E)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-4-methyl-12-propan-2-yltetracyclo[6.4.0.02,10.03,7]dodec-11-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

586.3142 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.32148 236.5
[M+Na]+ 609.30342 238.6
[M-H]- 585.30692 241.2
[M+NH4]+ 604.34802 253.0
[M+K]+ 625.27736 236.1
[M+H-H2O]+ 569.31146 238.9
[M+HCOO]- 631.31240 240.7
[M+CH3COO]- 645.32805 256.7
[M+Na-2H]- 607.28887 227.0
[M]+ 586.31365 242.8
[M]- 586.31475 242.8
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.