PubChemLite - 114580-45-9 (C20H21N3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)N1[C@@H]2[C@H]1[C@@]3([C@H](C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C

InChI

InChI=1S/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20-,23?/m0/s1

InChIKey

FBXPCVIKIBWXAE-ZJZHAWLTSA-N

Compound name

[(8R,9S,10S,12S)-11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-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]+	448.13506	207.2
[M+Na]+	470.11700	215.4
[M-H]-	446.12050	209.1
[M+NH4]+	465.16160	212.3
[M+K]+	486.09094	213.8
[M+H-H2O]+	430.12504	200.5
[M+HCOO]-	492.12598	215.0
[M+CH3COO]-	506.14163	238.1
[M+Na-2H]-	468.10245	208.5
[M]+	447.12723	217.9
[M]-	447.12833	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13506

207.2

[M+Na]+

470.11700

215.4

[M-H]-

446.12050

209.1

[M+NH4]+

465.16160

212.3

[M+K]+

486.09094

213.8

[M+H-H2O]+

430.12504

200.5

[M+HCOO]-

492.12598

215.0

[M+CH3COO]-

506.14163

238.1

[M+Na-2H]-

468.10245

208.5

[M]+

447.12723

217.9

[M]-

447.12833

217.9

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

114580-45-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe