PubChemLite - Delsoline (C25H41NO7)

Structural Information

Molecular Formula

SMILES

CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@]([C@H](C23)OC)([C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC)OC)O)O)O)COC

InChI

InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15+,16+,17?,18+,19?,20+,21+,22+,23-,24+,25-/m1/s1

InChIKey

JVBLTQQBEQQLEV-LPHVGPHASA-N

Compound name

(1S,4S,5R,6S,8R,9S,10S,13S,16S,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol

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]+	468.29558	207.8
[M+Na]+	490.27752	212.3
[M-H]-	466.28102	205.0
[M+NH4]+	485.32212	229.3
[M+K]+	506.25146	207.4
[M+H-H2O]+	450.28556	201.7
[M+HCOO]-	512.28650	205.8
[M+CH3COO]-	526.30215	236.5
[M+Na-2H]-	488.26297	207.9
[M]+	467.28775	210.6
[M]-	467.28885	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.29558

207.8

[M+Na]+

490.27752

212.3

[M-H]-

466.28102

205.0

[M+NH4]+

485.32212

229.3

[M+K]+

506.25146

207.4

[M+H-H2O]+

450.28556

201.7

[M+HCOO]-

512.28650

205.8

[M+CH3COO]-

526.30215

236.5

[M+Na-2H]-

488.26297

207.9

[M]+

467.28775

210.6

[M]-

467.28885

210.6

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

Delsoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe