CID 6438483

Viaminate

Structural Information

Molecular Formula
C29H37NO3
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C
InChI
InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+
InChIKey
VRSMJNVXOITYPE-FSDIUQKZSA-N
Compound name
ethyl 4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

181
Patents

447.27734 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.28462 214.0
[M+Na]+ 470.26656 215.8
[M-H]- 446.27006 218.6
[M+NH4]+ 465.31116 224.5
[M+K]+ 486.24050 209.9
[M+H-H2O]+ 430.27460 206.0
[M+HCOO]- 492.27554 229.3
[M+CH3COO]- 506.29119 236.4
[M+Na-2H]- 468.25201 207.4
[M]+ 447.27679 213.5
[M]- 447.27789 213.5
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.