CID 25243967

54605-43-5

Structural Information

Molecular Formula
C20H26O8
SMILES
C[C@@]1([C@H]2[C@@H]([C@@]34C[C@@H](CC[C@H]3[C@@]2(C[C@@H]([C@@H]1O)O)C(=O)O)C(=C)C4)C(=O)O)C(=O)O
InChI
InChI=1S/C20H26O8/c1-8-5-19-6-9(8)3-4-11(19)20(17(27)28)7-10(21)14(22)18(2,16(25)26)13(20)12(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/t9-,10+,11-,12-,13-,14+,18+,19+,20-/m1/s1
InChIKey
FQTLNSKVFLETSS-QBCIWLIXSA-N
Compound name
(1R,2S,3S,4S,5R,6S,8R,9R,12R)-5,6-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

394.16278 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17006 189.4
[M+Na]+ 417.15200 194.1
[M-H]- 393.15550 186.9
[M+NH4]+ 412.19660 209.5
[M+K]+ 433.12594 189.9
[M+H-H2O]+ 377.16004 189.5
[M+HCOO]- 439.16098 191.5
[M+CH3COO]- 453.17663 214.5
[M+Na-2H]- 415.13745 186.9
[M]+ 394.16223 185.2
[M]- 394.16333 185.2
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.