20051-76-7 (C20H27NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC6=C([C@H]4O5)ON=C6)C

InChI

InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(23-20)16-11(10-21-24-16)9-19(14,20)2/h10,12-15,17,22H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1

InChIKey

SFLURVMKFVJRKJ-CXANFOAXSA-N

Compound name

(1S,4S,5S,8S,9S,12S,13R,20S)-9,13-dimethyl-18,21-dioxa-17-azahexacyclo[11.8.0.01,20.04,12.05,9.015,19]henicosa-15(19),16-dien-8-ol

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]+	330.206376	176.9
[M+Na]+	352.188318	186.3
[M-H]-	328.191824	183.2
[M+NH4]+	347.232923	194.8
[M+K]+	368.162258	183.3
[M+H-H2O]+	312.196360	170.8
[M+HCOO]-	374.197301	181.7
[M+CH3COO]-	388.212951	186.3
[M+Na-2H]-	350.173766	179.3
[M]+	329.19855142	177.8
[M]-	329.19964858	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.206376

176.9

[M+Na]+

352.188318

186.3

[M-H]-

328.191824

183.2

[M+NH4]+

347.232923

194.8

[M+K]+

368.162258

183.3

[M+H-H2O]+

312.196360

170.8

[M+HCOO]-

374.197301

181.7

[M+CH3COO]-

388.212951

186.3

[M+Na-2H]-

350.173766

179.3

[M]+

329.19855142

177.8

[M]-

329.19964858

177.8

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

20051-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe