PubChemLite - Samandaridin (C21H31NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]4[C@@H]2CC(=O)O4)CC[C@H]5[C@@]3([C@H]6CN[C@@H](C5)O6)C

InChI

InChI=1S/C21H31NO3/c1-20-6-5-13-12(14(20)8-16-15(20)9-19(23)24-16)4-3-11-7-18-22-10-17(25-18)21(11,13)2/h11-18,22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17-,18-,20+,21+/m1/s1

InChIKey

GUSZSGSYIVZEDM-ACYPXLHBSA-N

Compound name

(1S,2S,3S,6S,7R,11S,13S,14S,17R,19R)-2,6-dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.02,17.03,14.06,13.07,11]docosan-9-one

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]+	346.23768	182.2
[M+Na]+	368.21962	187.3
[M-H]-	344.22312	185.2
[M+NH4]+	363.26422	204.8
[M+K]+	384.19356	181.9
[M+H-H2O]+	328.22766	177.1
[M+HCOO]-	390.22860	184.4
[M+CH3COO]-	404.24425	189.9
[M+Na-2H]-	366.20507	178.6
[M]+	345.22985	175.6
[M]-	345.23095	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.23768

182.2

[M+Na]+

368.21962

187.3

[M-H]-

344.22312

185.2

[M+NH4]+

363.26422

204.8

[M+K]+

384.19356

181.9

[M+H-H2O]+

328.22766

177.1

[M+HCOO]-

390.22860

184.4

[M+CH3COO]-

404.24425

189.9

[M+Na-2H]-

366.20507

178.6

[M]+

345.22985

175.6

[M]-

345.23095

175.6

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

Samandaridin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe