PubChemLite - 2-demethylsperadine f (C20H20N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(C(=O)N2[C@]3([C@@]1(O[C@]45[C@H]3[C@H](C2(C)C)CC6=C4C(=CC=C6)NC5=O)O)O)O

InChI

InChI=1S/C20H20N2O7/c1-8(23)18(26)15(25)22-16(2,3)10-7-9-5-4-6-11-12(9)17(14(24)21-11)13(10)19(22,27)20(18,28)29-17/h4-6,10,13,26-28H,7H2,1-3H3,(H,21,24)/t10-,13-,17+,18-,19+,20-/m1/s1

InChIKey

XQCRMAWEEAMNOR-SMITWXTISA-N

Compound name

(1R,2R,3S,4R,5S,9R)-5-acetyl-3,4,5-trihydroxy-8,8-dimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-triene-6,17-dione

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]+	401.13432	181.8
[M+Na]+	423.11626	192.9
[M-H]-	399.11976	183.3
[M+NH4]+	418.16086	207.7
[M+K]+	439.09020	187.9
[M+H-H2O]+	383.12430	180.6
[M+HCOO]-	445.12524	187.0
[M+CH3COO]-	459.14089	191.3
[M+Na-2H]-	421.10171	184.2
[M]+	400.12649	187.6
[M]-	400.12759	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.13432

181.8

[M+Na]+

423.11626

192.9

[M-H]-

399.11976

183.3

[M+NH4]+

418.16086

207.7

[M+K]+

439.09020

187.9

[M+H-H2O]+

383.12430

180.6

[M+HCOO]-

445.12524

187.0

[M+CH3COO]-

459.14089

191.3

[M+Na-2H]-

421.10171

184.2

[M]+

400.12649

187.6

[M]-

400.12759

187.6

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

2-demethylsperadine f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe