PubChemLite - Adynerigenine (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@]5([C@]3(O4)CC[C@@H]5C6=CC(=O)OC6)C)O

InChI

InChI=1S/C23H32O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1

InChIKey

NPQJYTKOLRTWRO-BGKNSHFJSA-N

Compound name

3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-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]+	373.23735	182.1
[M+Na]+	395.21929	189.2
[M-H]-	371.22279	191.8
[M+NH4]+	390.26389	199.8
[M+K]+	411.19323	188.0
[M+H-H2O]+	355.22733	177.4
[M+HCOO]-	417.22827	186.6
[M+CH3COO]-	431.24392	191.1
[M+Na-2H]-	393.20474	183.1
[M]+	372.22952	181.4
[M]-	372.23062	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

182.1

[M+Na]+

395.21929

189.2

[M-H]-

371.22279

191.8

[M+NH4]+

390.26389

199.8

[M+K]+

411.19323

188.0

[M+H-H2O]+

355.22733

177.4

[M+HCOO]-

417.22827

186.6

[M+CH3COO]-

431.24392

191.1

[M+Na-2H]-

393.20474

183.1

[M]+

372.22952

181.4

[M]-

372.23062

181.4

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

Adynerigenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe