CID 71591407

Dihydroxy-trimethyl-methylene-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl][?]one

Structural Information

Molecular Formula
C30H38O6
SMILES
CC1=CCC(OC1=O)C(C)C2=CC[C@]3(C4C[C@H](C5C(=C[C@]4(CC3C2=C)O)C=CC(=O)OC5(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/h7-8,10-11,14,18,21-24,26,31,34H,2,9,12-13,15H2,1,3-6H3/t18?,21?,22-,23?,24?,26?,29-,30-/m1/s1
InChIKey
SJCQJLRZUFTNFT-RRPLQDLLSA-N
Compound name
(1S,10R,13R)-1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-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 215.8
[M+Na]+ 517.25607 223.3
[M-H]- 493.25957 225.1
[M+NH4]+ 512.30067 227.8
[M+K]+ 533.23001 220.5
[M+H-H2O]+ 477.26411 212.4
[M+HCOO]- 539.26505 220.1
[M+CH3COO]- 553.28070 221.7
[M+Na-2H]- 515.24152 212.6
[M]+ 494.26630 211.1
[M]- 494.26740 211.1
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.