PubChemLite - Demethoxymitomycin a (C15H17N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@H]3[C@H]2COC(=O)N)N4)OC

InChI

InChI=1S/C15H17N3O5/c1-5-12(19)11-8(13(20)14(5)22-2)6(4-23-15(16)21)10-9-7(17-9)3-18(10)11/h6-7,9-10,17H,3-4H2,1-2H3,(H2,16,21)/t6-,7-,9-,10-/m0/s1

InChIKey

BZBPVNNDDNONCH-YIKMNZTOSA-N

Compound name

[(4S,6S,7S,8S)-11-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

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]+	320.12410	176.6
[M+Na]+	342.10604	188.2
[M-H]-	318.10954	179.8
[M+NH4]+	337.15064	189.6
[M+K]+	358.07998	181.1
[M+H-H2O]+	302.11408	172.3
[M+HCOO]-	364.11502	191.3
[M+CH3COO]-	378.13067	212.7
[M+Na-2H]-	340.09149	174.8
[M]+	319.11627	181.9
[M]-	319.11737	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.12410

176.6

[M+Na]+

342.10604

188.2

[M-H]-

318.10954

179.8

[M+NH4]+

337.15064

189.6

[M+K]+

358.07998

181.1

[M+H-H2O]+

302.11408

172.3

[M+HCOO]-

364.11502

191.3

[M+CH3COO]-

378.13067

212.7

[M+Na-2H]-

340.09149

174.8

[M]+

319.11627

181.9

[M]-

319.11737

181.9

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

Demethoxymitomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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