PubChemLite - O-acetylcolchifoline (C24H27NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27NO8/c1-13(26)33-12-21(28)25-17-8-6-14-10-20(30-3)23(31-4)24(32-5)22(14)15-7-9-19(29-2)18(27)11-16(15)17/h7,9-11,17H,6,8,12H2,1-5H3,(H,25,28)/t17-/m0/s1

InChIKey

DNAPDFFFLMHKOX-KRWDZBQOSA-N

Compound name

[2-oxo-2-[[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]ethyl] acetate

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]+	458.18096	204.2
[M+Na]+	480.16290	210.9
[M-H]-	456.16640	212.6
[M+NH4]+	475.20750	214.0
[M+K]+	496.13684	217.3
[M+H-H2O]+	440.17094	200.7
[M+HCOO]-	502.17188	220.4
[M+CH3COO]-	516.18753	239.3
[M+Na-2H]-	478.14835	203.7
[M]+	457.17313	208.7
[M]-	457.17423	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.18096

204.2

[M+Na]+

480.16290

210.9

[M-H]-

456.16640

212.6

[M+NH4]+

475.20750

214.0

[M+K]+

496.13684

217.3

[M+H-H2O]+

440.17094

200.7

[M+HCOO]-

502.17188

220.4

[M+CH3COO]-

516.18753

239.3

[M+Na-2H]-

478.14835

203.7

[M]+

457.17313

208.7

[M]-

457.17423

208.7

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

O-acetylcolchifoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe