CID 6479499

Coronalolide

Structural Information

Molecular Formula
C30H42O5
SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)O)C(=C)C(=O)O5)C)C
InChI
InChI=1S/C30H42O5/c1-18(16-31)7-6-8-19(2)21-9-11-28(5)23-15-22-25(20(3)26(34)35-22)30(12-10-24(32)33)17-29(23,30)14-13-27(21,28)4/h7,16,19,21-23,25H,3,6,8-15,17H2,1-2,4-5H3,(H,32,33)/b18-7+/t19-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1
InChIKey
YLQIANWVVVMWMO-VDPDGNGOSA-N
Compound name
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

482.30322 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.31050 214.7
[M+Na]+ 505.29244 219.9
[M-H]- 481.29594 218.8
[M+NH4]+ 500.33704 229.7
[M+K]+ 521.26638 215.2
[M+H-H2O]+ 465.30048 213.4
[M+HCOO]- 527.30142 216.1
[M+CH3COO]- 541.31707 240.6
[M+Na-2H]- 503.27789 210.2
[M]+ 482.30267 217.9
[M]- 482.30377 217.9
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.