CID 139594753

Ns00067467

Structural Information

Molecular Formula
C19H24O6
SMILES
C[C@]1([C@H](C=CC2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)O)C(=O)O
InChI
InChI=1S/C19H24O6/c1-9-7-18-8-19(9,25)6-5-11(18)10-3-4-12(20)17(2,16(23)24)13(10)14(18)15(21)22/h3-4,10-14,20,25H,1,5-8H2,2H3,(H,21,22)(H,23,24)/t10?,11-,12-,13+,14+,17+,18-,19-/m0/s1
InChIKey
DNMIABHHKIGIKM-SOJNWOLKSA-N
Compound name
(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

348.1573 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 178.1
[M+Na]+ 371.14652 182.3
[M+NH4]+ 366.19112 187.8
[M+K]+ 387.12046 178.1
[M-H]- 347.15002 174.9
[M+Na-2H]- 369.13197 177.0
[M]+ 348.15675 177.6
[M]- 348.15785 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.