CID 137333727

Chebi:131857

Structural Information

Molecular Formula
C25H36O4
SMILES
CC1=C(C(=C([C@@](C1=O)(C)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)C(=O)O)O
InChI
InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/b17-12+,18-14+/t25-/m1/s1
InChIKey
BAJLPQKQXYOBIY-MNPZXIHOSA-N
Compound name
(3R)-6-hydroxy-2,3,5-trimethyl-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 201.6
[M+Na]+ 423.25057 209.2
[M+NH4]+ 418.29517 205.6
[M+K]+ 439.22451 202.6
[M-H]- 399.25407 199.2
[M+Na-2H]- 421.23602 201.1
[M]+ 400.26080 201.6
[M]- 400.26190 201.6
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.