CID 11380658

(r)-trichostatic acid

Structural Information

Molecular Formula
C17H21NO3
SMILES
C[C@H](/C=C(\C)/C=C/C(=O)O)C(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1
InChIKey
VKEITMNFEJHFCX-QEQCGCAPSA-N
Compound name
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

287.15213 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 169.2
[M+Na]+ 310.141348 173.2
[M-H]- 286.144854 172.1
[M+NH4]+ 305.185953 184.2
[M+K]+ 326.115288 171.1
[M+H-H2O]+ 270.149390 162.3
[M+HCOO]- 332.150331 188.6
[M+CH3COO]- 346.165981 207.2
[M+Na-2H]- 308.126796 166.7
[M]+ 287.15158142 169.9
[M]- 287.15267858 169.9
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

patents stripe