CID 71591178

Longipedlactone h

Structural Information

Molecular Formula
C30H40O7
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)O
InChI
InChI=1S/C30H40O7/c1-16-7-9-22(36-26(16)33)18(3)30(35)12-11-28(6)20(17(30)2)15-29(34)14-19-8-10-24(32)37-27(4,5)25(19)21(31)13-23(28)29/h7-8,10,14,18,20-23,25,31,34-35H,2,9,11-13,15H2,1,3-6H3/t18?,20?,21-,22?,23?,25?,28-,29-,30?/m1/s1
InChIKey
YMROIYYFBRDJOJ-KXSROZAASA-N
Compound name
(1S,10R,13R)-1,10,16-trihydroxy-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-dien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2774 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28468 216.7
[M+Na]+ 535.26662 223.8
[M-H]- 511.27012 224.5
[M+NH4]+ 530.31122 228.9
[M+K]+ 551.24056 220.7
[M+H-H2O]+ 495.27466 213.1
[M+HCOO]- 557.27560 218.6
[M+CH3COO]- 571.29125 221.9
[M+Na-2H]- 533.25207 214.2
[M]+ 512.27685 211.3
[M]- 512.27795 211.3
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.