PubChemLite - 10-demethoxy-10-(diethylamino)colchicine (C25H32N2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C

InChI

InChI=1S/C25H32N2O5/c1-7-27(8-2)20-12-10-17-18(14-21(20)29)19(26-15(3)28)11-9-16-13-22(30-4)24(31-5)25(32-6)23(16)17/h10,12-14,19H,7-9,11H2,1-6H3,(H,26,28)/t19-/m0/s1

InChIKey

VBJDWXFOMWSFLB-IBGZPJMESA-N

Compound name

N-[(7S)-10-(diethylamino)-1,2,3-trimethoxy-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]+	441.23838	206.6
[M+Na]+	463.22032	213.1
[M-H]-	439.22382	215.9
[M+NH4]+	458.26492	217.5
[M+K]+	479.19426	218.2
[M+H-H2O]+	423.22836	202.5
[M+HCOO]-	485.22930	224.0
[M+CH3COO]-	499.24495	243.3
[M+Na-2H]-	461.20577	205.8
[M]+	440.23055	209.5
[M]-	440.23165	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.23838

206.6

[M+Na]+

463.22032

213.1

[M-H]-

439.22382

215.9

[M+NH4]+

458.26492

217.5

[M+K]+

479.19426

218.2

[M+H-H2O]+

423.22836

202.5

[M+HCOO]-

485.22930

224.0

[M+CH3COO]-

499.24495

243.3

[M+Na-2H]-

461.20577

205.8

[M]+

440.23055

209.5

[M]-

440.23165

209.5

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

10-demethoxy-10-(diethylamino)colchicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe