CID 86579904

Excoecafolin a

Structural Information

Molecular Formula
C23H32O7
SMILES
C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5(C3O5)CO)O)O)C)O)OC(=C)C
InChI
InChI=1S/C23H32O7/c1-10(2)29-21-8-12(4)22(27)13-7-11(3)16(25)23(13,28)18(26)20(9-24)17(30-20)14(22)15(21)19(21,5)6/h7,12-15,17-18,24,26-28H,1,8-9H2,2-6H3/t12-,13+,14-,15-,17?,18-,20+,21+,22+,23-/m1/s1
InChIKey
WWFHYECIMCCDSM-SRRCRNDASA-N
Compound name
(1R,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-prop-1-en-2-yloxy-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.2148 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22208 187.6
[M+Na]+ 443.20402 194.7
[M-H]- 419.20752 190.9
[M+NH4]+ 438.24862 196.9
[M+K]+ 459.17796 195.7
[M+H-H2O]+ 403.21206 189.6
[M+HCOO]- 465.21300 186.5
[M+CH3COO]- 479.22865 229.4
[M+Na-2H]- 441.18947 189.5
[M]+ 420.21425 194.8
[M]- 420.21535 194.8
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

No patent data available for this compound.