CID 25092280

Hainanolide

Structural Information

Molecular Formula
C19H18O4
SMILES
C[C@@H]1[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@]1(CCC6=CC(=O)C=C(C(=C56)[C@@H]4O2)C)C(=O)O3
InChI
InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13-,14-,15-,16+,17-,19-/m1/s1
InChIKey
QNJIIOHVULPMRL-ZIPZLQRMSA-N
Compound name
(1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

15
Patents

310.1205 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 165.7
[M+Na]+ 333.10972 173.4
[M-H]- 309.11322 171.5
[M+NH4]+ 328.15432 189.3
[M+K]+ 349.08366 169.4
[M+H-H2O]+ 293.11776 162.6
[M+HCOO]- 355.11870 172.5
[M+CH3COO]- 369.13435 176.2
[M+Na-2H]- 331.09517 170.0
[M]+ 310.11995 169.1
[M]- 310.12105 169.1
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.