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
4
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 181.6
[M+Na]+ 371.14652 188.0
[M-H]- 347.15002 181.1
[M+NH4]+ 366.19112 204.6
[M+K]+ 387.12046 182.6
[M+H-H2O]+ 331.15456 180.2
[M+HCOO]- 393.15550 187.8
[M+CH3COO]- 407.17115 206.3
[M+Na-2H]- 369.13197 181.0
[M]+ 348.15675 177.9
[M]- 348.15785 177.9
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.