CID 14833707

5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid

Structural Information

Molecular Formula
C20H26O8
SMILES
CC1(C(CCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)C(=O)O)O)C(=O)O
InChI
InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)
InChIKey
YPZCOEDTKIYBEB-UHFFFAOYSA-N
Compound name
5,12-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
1
Annotation Hits

0
References

0
Patents

394.16278 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17006 184.7
[M+Na]+ 417.15200 185.8
[M+NH4]+ 412.19660 193.4
[M+K]+ 433.12594 182.3
[M-H]- 393.15550 179.2
[M+Na-2H]- 415.13745 182.8
[M]+ 394.16223 183.0
[M]- 394.16333 183.0
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.