CID 139590156

Gladiolin

Structural Information

Molecular Formula
C45H76O10
SMILES
C[C@H]1C/C=C/C=C\C[C@H](CCC[C@H](C[C@H](OC(=O)C[C@H]([C@H]([C@@H](C[C@@H]1O)O)C)O)[C@H](C)[C@H](C)/C=C(\C)/CC/C=C/C=C/CC(CC(C)CCC(=O)O)O)O)OC
InChI
InChI=1S/C45H76O10/c1-31(18-13-9-8-10-15-20-37(46)27-32(2)24-25-44(51)52)26-34(4)35(5)43-28-38(47)21-17-23-39(54-7)22-16-12-11-14-19-33(3)40(48)29-41(49)36(6)42(50)30-45(53)55-43/h8-12,14-16,26,32-43,46-50H,13,17-25,27-30H2,1-7H3,(H,51,52)/b9-8+,14-11+,15-10+,16-12-,31-26+/t32?,33-,34+,35+,36-,37?,38+,39+,40-,41+,42+,43-/m0/s1
InChIKey
QOJUVWWXRXLGFG-WIDAHPLTSA-N
Compound name
(8E,10E,14E,16R,17R)-6-hydroxy-4,14,16-trimethyl-17-[(2S,4R,8S,10Z,12E,15S,16S,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]octadeca-8,10,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

104
Patents

776.5438 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.55108 287.7
[M+Na]+ 799.53302 248.9
[M-H]- 775.53652 244.0
[M+NH4]+ 794.57762 246.8
[M+K]+ 815.50696 277.5
[M+H-H2O]+ 759.54106 285.8
[M+HCOO]- 821.54200 249.0
[M+CH3COO]- 835.55765 278.6
[M+Na-2H]- 797.51847 310.5
[M]+ 776.54325 236.9
[M]- 776.54435 236.9
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