2826-80-4 (C22H26N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26N2O5/c1-12(25)24-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(23-2)18(26)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,26)(H,24,25)/t16-/m0/s1

InChIKey

NLBLGIGBTKMQSA-INIZCTEOSA-N

Compound name

N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

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]+	399.191446	196.4
[M+Na]+	421.173388	203.8
[M-H]-	397.176894	205.1
[M+NH4]+	416.217993	208.2
[M+K]+	437.147328	208.3
[M+H-H2O]+	381.181430	192.6
[M+HCOO]-	443.182371	214.2
[M+CH3COO]-	457.198021	234.0
[M+Na-2H]-	419.158836	197.3
[M]+	398.18362142	197.5
[M]-	398.18471858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.191446

196.4

[M+Na]+

421.173388

203.8

[M-H]-

397.176894

205.1

[M+NH4]+

416.217993

208.2

[M+K]+

437.147328

208.3

[M+H-H2O]+

381.181430

192.6

[M+HCOO]-

443.182371

214.2

[M+CH3COO]-

457.198021

234.0

[M+Na-2H]-

419.158836

197.3

[M]+

398.18362142

197.5

[M]-

398.18471858

197.5

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

2826-80-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe