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	172.2
[M+Na]+	342.10604	181.7
[M+NH4]+	337.15064	178.4
[M+K]+	358.07998	183.2
[M-H]-	318.10954	177.8
[M+Na-2H]-	340.09149	171.9
[M]+	319.11627	175.8
[M]-	319.11737	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.12410

172.2

[M+Na]+

342.10604

181.7

[M+NH4]+

337.15064

178.4

[M+K]+

358.07998

183.2

[M-H]-

318.10954

177.8

[M+Na-2H]-

340.09149

171.9

[M]+

319.11627

175.8

[M]-

319.11737

175.8

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

Patent stripe