PubChemLite - N-desacetyl-n-adamantoyl-thiocolchicine (C31H37NO5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C45CC6CC(C4)CC(C6)C5)OC)OC

InChI

InChI=1S/C31H37NO5S/c1-35-25-12-20-5-7-23(32-30(34)31-14-17-9-18(15-31)11-19(10-17)16-31)22-13-24(33)26(38-4)8-6-21(22)27(20)29(37-3)28(25)36-2/h6,8,12-13,17-19,23H,5,7,9-11,14-16H2,1-4H3,(H,32,34)/t17?,18?,19?,23-,31?/m0/s1

InChIKey

XZCAOCHCMOFVSD-QNIFSHABSA-N

Compound name

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

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]+	536.24654	227.1
[M+Na]+	558.22848	231.2
[M-H]-	534.23198	230.3
[M+NH4]+	553.27308	240.0
[M+K]+	574.20242	227.9
[M+H-H2O]+	518.23652	225.5
[M+HCOO]-	580.23746	226.2
[M+CH3COO]-	594.25311	230.3
[M+Na-2H]-	556.21393	230.7
[M]+	535.23871	230.0
[M]-	535.23981	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.24654

227.1

[M+Na]+

558.22848

231.2

[M-H]-

534.23198

230.3

[M+NH4]+

553.27308

240.0

[M+K]+

574.20242

227.9

[M+H-H2O]+

518.23652

225.5

[M+HCOO]-

580.23746

226.2

[M+CH3COO]-

594.25311

230.3

[M+Na-2H]-

556.21393

230.7

[M]+

535.23871

230.0

[M]-

535.23981

230.0

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

N-desacetyl-n-adamantoyl-thiocolchicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe