PubChemLite - Azicemicin a (C23H25NO9)

Structural Information

Molecular Formula

SMILES

CN1CC1C2(CC3CC(=O)C4=C(C5=C(C(=C(C=C5C(=C4C3(C(=O)C2)O)OC)O)OC)O)O)O

InChI

InChI=1S/C23H25NO9/c1-24-8-13(24)22(30)6-9-4-11(25)16-17(23(9,31)14(27)7-22)20(32-2)10-5-12(26)21(33-3)19(29)15(10)18(16)28/h5,9,13,26,28-31H,4,6-8H2,1-3H3

InChIKey

FGEKNLXFZXJGOO-UHFFFAOYSA-N

Compound name

3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3-(1-methylaziridin-2-yl)-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-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]+	460.16020	207.3
[M+Na]+	482.14214	217.7
[M-H]-	458.14564	209.5
[M+NH4]+	477.18674	214.1
[M+K]+	498.11608	213.5
[M+H-H2O]+	442.15018	202.0
[M+HCOO]-	504.15112	211.4
[M+CH3COO]-	518.16677	232.6
[M+Na-2H]-	480.12759	208.3
[M]+	459.15237	213.2
[M]-	459.15347	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16020

207.3

[M+Na]+

482.14214

217.7

[M-H]-

458.14564

209.5

[M+NH4]+

477.18674

214.1

[M+K]+

498.11608

213.5

[M+H-H2O]+

442.15018

202.0

[M+HCOO]-

504.15112

211.4

[M+CH3COO]-

518.16677

232.6

[M+Na-2H]-

480.12759

208.3

[M]+

459.15237

213.2

[M]-

459.15347

213.2

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

Azicemicin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe