CID 158475

Holacanthone

Structural Information

Molecular Formula
C22H28O9
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)C
InChI
InChI=1S/C22H28O9/c1-8-5-12(24)17(26)20(4)11(8)6-13-21-7-29-22(28,19(20)21)16(25)9(2)14(21)15(18(27)31-13)30-10(3)23/h5,9,11,13-17,19,25-26,28H,6-7H2,1-4H3/t9-,11+,13-,14-,15-,16-,17-,19-,20-,21+,22+/m1/s1
InChIKey
OFHVBIQKCNMHKC-FJSLBGAUSA-N
Compound name
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

436.17334 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.18062 193.3
[M+Na]+ 459.16256 200.1
[M-H]- 435.16606 196.0
[M+NH4]+ 454.20716 209.9
[M+K]+ 475.13650 199.6
[M+H-H2O]+ 419.17060 189.1
[M+HCOO]- 481.17154 194.1
[M+CH3COO]- 495.18719 230.3
[M+Na-2H]- 457.14801 195.1
[M]+ 436.17279 195.2
[M]- 436.17389 195.2
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