PubChemLite - Cassaidine hydrochloride (C24H41NO4)

Structural Information

Molecular Formula

SMILES

CC\1C2C(CC/C1=C\C(=O)OCCN(C)C)C3(CCC(C(C3CC2O)(C)C)O)C

InChI

InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+

InChIKey

JKPVSFQJGXEMSU-DTQAZKPQSA-N

Compound name

2-(dimethylamino)ethyl (2E)-2-(7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene)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]+	408.31084	199.7
[M+Na]+	430.29278	202.2
[M-H]-	406.29628	201.0
[M+NH4]+	425.33738	215.8
[M+K]+	446.26672	199.1
[M+H-H2O]+	390.30082	194.2
[M+HCOO]-	452.30176	206.5
[M+CH3COO]-	466.31741	230.7
[M+Na-2H]-	428.27823	196.3
[M]+	407.30301	195.8
[M]-	407.30411	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.31084

199.7

[M+Na]+

430.29278

202.2

[M-H]-

406.29628

201.0

[M+NH4]+

425.33738

215.8

[M+K]+

446.26672

199.1

[M+H-H2O]+

390.30082

194.2

[M+HCOO]-

452.30176

206.5

[M+CH3COO]-

466.31741

230.7

[M+Na-2H]-

428.27823

196.3

[M]+

407.30301

195.8

[M]-

407.30411

195.8

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

Cassaidine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe