PubChemLite - Pachysamine a (C24H44N2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC)C)C)N(C)C

InChI

InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23-,24+/m0/s1

InChIKey

NLOJUKSOUNWUSW-HLSPMNIASA-N

Compound name

(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

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]+	361.35774	195.2
[M+Na]+	383.33968	201.2
[M+NH4]+	378.38428	207.9
[M+K]+	399.31362	191.6
[M-H]-	359.34318	199.5
[M+Na-2H]-	381.32513	196.5
[M]+	360.34991	197.3
[M]-	360.35101	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.35774

195.2

[M+Na]+

383.33968

201.2

[M+NH4]+

378.38428

207.9

[M+K]+

399.31362

191.6

[M-H]-

359.34318

199.5

[M+Na-2H]-

381.32513

196.5

[M]+

360.34991

197.3

[M]-

360.35101

197.3

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

Pachysamine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe