7-pentyloxy-7-demethoxymitomycin a (C20H27N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C

InChI

InChI=1S/C20H27N3O6/c1-4-5-6-7-28-17-10(2)15(24)14-13(16(17)25)11(9-29-19(21)26)20(27-3)18-12(22-18)8-23(14)20/h11-12,18,22H,4-9H2,1-3H3,(H2,21,26)/t11-,12+,18+,20-/m1/s1

InChIKey

UYUGLTZMKNFUGY-PTTPRXRQSA-N

Compound name

[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-pentoxy-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]+	406.197246	199.0
[M+Na]+	428.179188	208.8
[M-H]-	404.182694	201.3
[M+NH4]+	423.223793	210.3
[M+K]+	444.153128	202.1
[M+H-H2O]+	388.187230	195.0
[M+HCOO]-	450.188171	211.6
[M+CH3COO]-	464.203821	228.2
[M+Na-2H]-	426.164636	196.7
[M]+	405.18942142	207.8
[M]-	405.19051858	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.197246

199.0

[M+Na]+

428.179188

208.8

[M-H]-

404.182694

201.3

[M+NH4]+

423.223793

210.3

[M+K]+

444.153128

202.1

[M+H-H2O]+

388.187230

195.0

[M+HCOO]-

450.188171

211.6

[M+CH3COO]-

464.203821

228.2

[M+Na-2H]-

426.164636

196.7

[M]+

405.18942142

207.8

[M]-

405.19051858

207.8

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

7-pentyloxy-7-demethoxymitomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe