CID 102117144

Longikaurin a

Structural Information

Molecular Formula
C20H28O5
SMILES
CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C
InChI
InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
InChIKey
PSVHVXLCVSKJGM-MHRDNBEJSA-N
Compound name
(1R,2S,5S,8R,9S,10S,11R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

348.19366 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 176.9
[M+Na]+ 371.18288 182.2
[M-H]- 347.18638 174.8
[M+NH4]+ 366.22748 201.6
[M+K]+ 387.15682 176.8
[M+H-H2O]+ 331.19092 169.9
[M+HCOO]- 393.19186 174.5
[M+CH3COO]- 407.20751 183.7
[M+Na-2H]- 369.16833 182.2
[M]+ 348.19311 174.9
[M]- 348.19421 174.9
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.