CID 71591194

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

Structural Information

Molecular Formula
C30H38O5
SMILES
CC1=CCC(OC1=O)C(C)C2=CC[C@]3(C4CCC5C(=C[C@]4(CC3C2=C)O)C=CC(=O)OC5(C)C)C
InChI
InChI=1S/C30H38O5/c1-17-7-10-24(34-27(17)32)19(3)21-13-14-29(6)23(18(21)2)16-30(33)15-20-8-12-26(31)35-28(4,5)22(20)9-11-25(29)30/h7-8,12-13,15,19,22-25,33H,2,9-11,14,16H2,1,3-6H3/t19?,22?,23?,24?,25?,29-,30-/m1/s1
InChIKey
HPMBMZUDXWXFOU-GDULSROASA-N
Compound name
(1S,13R)-1-hydroxy-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

478.2719 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.27918 213.2
[M+Na]+ 501.26112 220.8
[M-H]- 477.26462 223.3
[M+NH4]+ 496.30572 226.1
[M+K]+ 517.23506 217.0
[M+H-H2O]+ 461.26916 209.4
[M+HCOO]- 523.27010 218.7
[M+CH3COO]- 537.28575 219.5
[M+Na-2H]- 499.24657 210.2
[M]+ 478.27135 208.2
[M]- 478.27245 208.2
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.