CID 443452

Schembl20604706

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)O)C(=O)O
InChI
InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
InChIKey
UAKKWAVFAPTAOA-SQLMURCQSA-N
Compound name
(1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

364.1886 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 187.2
[M+Na]+ 387.17782 192.2
[M-H]- 363.18132 185.9
[M+NH4]+ 382.22242 209.3
[M+K]+ 403.15176 186.6
[M+H-H2O]+ 347.18586 185.8
[M+HCOO]- 409.18680 191.5
[M+CH3COO]- 423.20245 209.6
[M+Na-2H]- 385.16327 185.2
[M]+ 364.18805 182.3
[M]- 364.18915 182.3
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

patents stripe