PubChemLite - Isosarcodine (C26H46N2O)

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)N(C)C(=O)C)C)C)N(C)C

InChI

InChI=1S/C26H46N2O/c1-17(27(5)6)22-10-11-23-21-9-8-19-16-20(28(7)18(2)29)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20-,21-,22+,23-,24-,25-,26+/m0/s1

InChIKey

WDKKOVABYKVZIW-VCJWWASDSA-N

Compound name

N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-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-3-yl]-N-methylacetamide

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]+	403.36830	203.3
[M+Na]+	425.35024	202.8
[M-H]-	401.35374	208.0
[M+NH4]+	420.39484	223.1
[M+K]+	441.32418	200.1
[M+H-H2O]+	385.35828	196.3
[M+HCOO]-	447.35922	211.0
[M+CH3COO]-	461.37487	240.4
[M+Na-2H]-	423.33569	197.5
[M]+	402.36047	196.4
[M]-	402.36157	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.36830

203.3

[M+Na]+

425.35024

202.8

[M-H]-

401.35374

208.0

[M+NH4]+

420.39484

223.1

[M+K]+

441.32418

200.1

[M+H-H2O]+

385.35828

196.3

[M+HCOO]-

447.35922

211.0

[M+CH3COO]-

461.37487

240.4

[M+Na-2H]-

423.33569

197.5

[M]+

402.36047

196.4

[M]-

402.36157

196.4

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

Isosarcodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe