CID 5468948

Coronalolide methyl ester

Structural Information

Molecular Formula
C31H44O5
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)OC)C(=C)C(=O)O5)C)C
InChI
InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
InChIKey
FPFAZZFTBDKRJL-PXERRMOCSA-N
Compound name
methyl 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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.31888 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.32616 219.3
[M+Na]+ 519.30810 224.4
[M-H]- 495.31160 224.4
[M+NH4]+ 514.35270 234.4
[M+K]+ 535.28204 220.2
[M+H-H2O]+ 479.31614 217.3
[M+HCOO]- 541.31708 221.7
[M+CH3COO]- 555.33273 244.6
[M+Na-2H]- 517.29355 214.5
[M]+ 496.31833 224.1
[M]- 496.31943 224.1
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.