CID 71591176

Kadheterilactone a

Structural Information

Molecular Formula
C30H38O6
SMILES
CC1=CCC(OC1=O)C(C)C2=C(C3C[C@@]4(C=C5C=CC(=O)OC(C5[C@@H](CC4[C@@]3(C=C2)C)O)(C)C)O)C
InChI
InChI=1S/C30H38O6/c1-16-7-9-23(35-27(16)33)18(3)20-11-12-29(6)21(17(20)2)15-30(34)14-19-8-10-25(32)36-28(4,5)26(19)22(31)13-24(29)30/h7-8,10-12,14,18,21-24,26,31,34H,9,13,15H2,1-6H3/t18?,21?,22-,23?,24?,26?,29-,30-/m1/s1
InChIKey
UPHLGWXUATVRQJ-RRPLQDLLSA-N
Compound name
(1S,10R,13R)-1,10-dihydroxy-8,8,13,17-tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,14,16-tetraen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.26685 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.27413 216.3
[M+Na]+ 517.25607 224.4
[M-H]- 493.25957 226.0
[M+NH4]+ 512.30067 228.5
[M+K]+ 533.23001 222.2
[M+H-H2O]+ 477.26411 212.8
[M+HCOO]- 539.26505 221.6
[M+CH3COO]- 553.28070 222.6
[M+Na-2H]- 515.24152 213.7
[M]+ 494.26630 213.3
[M]- 494.26740 213.3
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.