PubChemLite - N-(ethoxyacetyl)deacetylthiocolchicine (C24H29NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29NO6S/c1-6-31-13-21(27)25-17-9-7-14-11-19(28-2)23(29-3)24(30-4)22(14)15-8-10-20(32-5)18(26)12-16(15)17/h8,10-12,17H,6-7,9,13H2,1-5H3,(H,25,27)/t17-/m0/s1

InChIKey

FQTHLSCRBAIBIC-KRWDZBQOSA-N

Compound name

2-ethoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-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]+	460.17885	209.4
[M+Na]+	482.16079	214.6
[M-H]-	458.16429	216.8
[M+NH4]+	477.20539	219.1
[M+K]+	498.13473	219.1
[M+H-H2O]+	442.16883	205.6
[M+HCOO]-	504.16977	221.3
[M+CH3COO]-	518.18542	238.7
[M+Na-2H]-	480.14624	207.5
[M]+	459.17102	213.9
[M]-	459.17212	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.17885

209.4

[M+Na]+

482.16079

214.6

[M-H]-

458.16429

216.8

[M+NH4]+

477.20539

219.1

[M+K]+

498.13473

219.1

[M+H-H2O]+

442.16883

205.6

[M+HCOO]-

504.16977

221.3

[M+CH3COO]-

518.18542

238.7

[M+Na-2H]-

480.14624

207.5

[M]+

459.17102

213.9

[M]-

459.17212

213.9

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

N-(ethoxyacetyl)deacetylthiocolchicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe