PubChemLite - 14668-12-3 (C26H42NO3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2CCC3C4CCC(=O)[C@]4(CCC3[C@]2(C[C@@H]1[N+]5(CCCC5)C)C)C

InChI

InChI=1S/C26H42NO3/c1-17(28)30-23-15-18-7-8-19-20-9-10-24(29)25(20,2)12-11-21(19)26(18,3)16-22(23)27(4)13-5-6-14-27/h18-23H,5-16H2,1-4H3/q+1/t18-,19?,20?,21?,22-,23-,25-,26-/m0/s1

InChIKey

JHIZNZPCYRQMLI-FLGLGBLRSA-N

Compound name

[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-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]+	417.32375	208.6
[M+Na]+	439.30569	210.8
[M-H]-	415.30919	213.5
[M+NH4]+	434.35029	229.0
[M+K]+	455.27963	199.3
[M+H-H2O]+	399.31373	203.1
[M+HCOO]-	461.31467	212.4
[M+CH3COO]-	475.33032	219.7
[M+Na-2H]-	437.29114	204.1
[M]+	416.31592	198.6
[M]-	416.31702	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.32375

208.6

[M+Na]+

439.30569

210.8

[M-H]-

415.30919

213.5

[M+NH4]+

434.35029

229.0

[M+K]+

455.27963

199.3

[M+H-H2O]+

399.31373

203.1

[M+HCOO]-

461.31467

212.4

[M+CH3COO]-

475.33032

219.7

[M+Na-2H]-

437.29114

204.1

[M]+

416.31592

198.6

[M]-

416.31702

198.6

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

14668-12-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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