7-isopentyloxy-7-demethoxymitomycin a (C20H27N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H27N3O6/c1-9(2)5-6-28-17-10(3)15(24)14-13(16(17)25)11(8-29-19(21)26)20(27-4)18-12(22-18)7-23(14)20/h9,11-12,18,22H,5-8H2,1-4H3,(H2,21,26)/t11-,12+,18+,20-/m1/s1

InChIKey

UPNBGVUKCAAEMH-PTTPRXRQSA-N

Compound name

[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-(3-methylbutoxy)-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]+	406.197246	198.6
[M+Na]+	428.179188	208.1
[M-H]-	404.182694	201.0
[M+NH4]+	423.223793	209.8
[M+K]+	444.153128	201.9
[M+H-H2O]+	388.187230	195.0
[M+HCOO]-	450.188171	210.3
[M+CH3COO]-	464.203821	229.1
[M+Na-2H]-	426.164636	195.3
[M]+	405.18942142	206.8
[M]-	405.19051858	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.197246

198.6

[M+Na]+

428.179188

208.1

[M-H]-

404.182694

201.0

[M+NH4]+

423.223793

209.8

[M+K]+

444.153128

201.9

[M+H-H2O]+

388.187230

195.0

[M+HCOO]-

450.188171

210.3

[M+CH3COO]-

464.203821

229.1

[M+Na-2H]-

426.164636

195.3

[M]+

405.18942142

206.8

[M]-

405.19051858

206.8

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

7-isopentyloxy-7-demethoxymitomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe