Brn 5651897 (C25H31NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

InChI

InChI=1S/C25H31NO6/c1-25(2,3)24(28)26-17-10-8-14-12-20(30-5)22(31-6)23(32-7)21(14)15-9-11-19(29-4)18(27)13-16(15)17/h9,11-13,17H,8,10H2,1-7H3,(H,26,28)/t17-/m0/s1

InChIKey

ADAQEBBJZRFNQW-KRWDZBQOSA-N

Compound name

2,2-dimethyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]propanamide

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]+	442.222426	204.8
[M+Na]+	464.204368	211.9
[M-H]-	440.207874	213.2
[M+NH4]+	459.248973	215.5
[M+K]+	480.178308	216.9
[M+H-H2O]+	424.212410	201.9
[M+HCOO]-	486.213351	219.9
[M+CH3COO]-	500.229001	238.3
[M+Na-2H]-	462.189816	205.3
[M]+	441.21460142	208.0
[M]-	441.21569858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.222426

204.8

[M+Na]+

464.204368

211.9

[M-H]-

440.207874

213.2

[M+NH4]+

459.248973

215.5

[M+K]+

480.178308

216.9

[M+H-H2O]+

424.212410

201.9

[M+HCOO]-

486.213351

219.9

[M+CH3COO]-

500.229001

238.3

[M+Na-2H]-

462.189816

205.3

[M]+

441.21460142

208.0

[M]-

441.21569858

208.0

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

Brn 5651897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe