Refchem:1093001 (C25H41NO8)

Structural Information

Molecular Formula

SMILES

CCN1CC2([C@H]3C(C4C1C3(C(CC2O)OC)C5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)OC)COC

InChI

InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1

InChIKey

WZGCQIYOKDLWMF-MNDTZMJDSA-N

Compound name

(3R,5R,6S,8R,17S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,8,14-tetrol

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]+	484.290476	210.0
[M+Na]+	506.272418	214.6
[M-H]-	482.275924	206.2
[M+NH4]+	501.317023	230.4
[M+K]+	522.246358	210.2
[M+H-H2O]+	466.280460	205.2
[M+HCOO]-	528.281401	206.6
[M+CH3COO]-	542.297051	238.4
[M+Na-2H]-	504.257866	210.3
[M]+	483.28265142	213.4
[M]-	483.28374858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.290476

210.0

[M+Na]+

506.272418

214.6

[M-H]-

482.275924

206.2

[M+NH4]+

501.317023

230.4

[M+K]+

522.246358

210.2

[M+H-H2O]+

466.280460

205.2

[M+HCOO]-

528.281401

206.6

[M+CH3COO]-

542.297051

238.4

[M+Na-2H]-

504.257866

210.3

[M]+

483.28265142

213.4

[M]-

483.28374858

213.4

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

Refchem:1093001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe