PubChemLite - Pachysandrine a (C33H50N2O3)

Structural Information

Molecular Formula

SMILES

CC([C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CCC([C@@H]4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)C)C)N(C)C

InChI

InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21?,24?,25-,26?,27?,28+,29?,30-,32-,33-/m1/s1

InChIKey

ZQUSGHWWSCAMAR-BIVHXRCOSA-N

Compound name

[(4R,5R,10R,13S,17S)-3-[benzoyl(methyl)amino]-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 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]+	523.38942	230.0
[M+Na]+	545.37136	228.1
[M-H]-	521.37486	237.1
[M+NH4]+	540.41596	244.0
[M+K]+	561.34530	225.6
[M+H-H2O]+	505.37940	221.1
[M+HCOO]-	567.38034	236.0
[M+CH3COO]-	581.39599	261.3
[M+Na-2H]-	543.35681	222.0
[M]+	522.38159	224.9
[M]-	522.38269	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.38942

230.0

[M+Na]+

545.37136

228.1

[M-H]-

521.37486

237.1

[M+NH4]+

540.41596

244.0

[M+K]+

561.34530

225.6

[M+H-H2O]+

505.37940

221.1

[M+HCOO]-

567.38034

236.0

[M+CH3COO]-

581.39599

261.3

[M+Na-2H]-

543.35681

222.0

[M]+

522.38159

224.9

[M]-

522.38269

224.9

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

Pachysandrine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe