PubChemLite - Isoline (C20H29NO7)

Structural Information

Molecular Formula

SMILES

CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O

InChI

InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1

InChIKey

IYLGZMTXKJYONK-ACLXAEORSA-N

Compound name

[(1R,4R,6R,7S,17R)-4-ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate

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]+	396.20168	185.5
[M+Na]+	418.18362	192.2
[M-H]-	394.18712	186.9
[M+NH4]+	413.22822	199.6
[M+K]+	434.15756	192.9
[M+H-H2O]+	378.19166	186.3
[M+HCOO]-	440.19260	195.0
[M+CH3COO]-	454.20825	214.6
[M+Na-2H]-	416.16907	184.2
[M]+	395.19385	186.7
[M]-	395.19495	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.20168

185.5

[M+Na]+

418.18362

192.2

[M-H]-

394.18712

186.9

[M+NH4]+

413.22822

199.6

[M+K]+

434.15756

192.9

[M+H-H2O]+

378.19166

186.3

[M+HCOO]-

440.19260

195.0

[M+CH3COO]-

454.20825

214.6

[M+Na-2H]-

416.16907

184.2

[M]+

395.19385

186.7

[M]-

395.19495

186.7

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

Isoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe