CID 6438338

Volkensin

Structural Information

Molecular Formula
C33H44O9
SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4C[C@@H](O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3O)C)C)C6=COC=C6)O)C)C)OC(=O)C
InChI
InChI=1S/C33H44O9/c1-8-16(2)30(37)42-24-13-23(40-18(4)34)31(5)15-39-27-28(31)32(24,6)22-12-25(35)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,7)29(27)36/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23-,24+,25-,27-,28+,29-,31-,32+,33-/m1/s1
InChIKey
KQNNSYZQMSOOQH-GLDAUDTLSA-N
Compound name
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,12-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

834
Patents

584.2985 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.30578 236.0
[M+Na]+ 607.28772 239.4
[M-H]- 583.29122 244.5
[M+NH4]+ 602.33232 248.5
[M+K]+ 623.26166 239.2
[M+H-H2O]+ 567.29576 235.7
[M+HCOO]- 629.29670 236.1
[M+CH3COO]- 643.31235 255.4
[M+Na-2H]- 605.27317 229.0
[M]+ 584.29795 237.9
[M]- 584.29905 237.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe