PubChemLite - Viaminate (C29H37NO3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Viaminate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe