PubChemLite - 7-hexyloxy-7-demethoxymitomycin a (C21H29N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C

InChI

InChI=1S/C21H29N3O6/c1-4-5-6-7-8-29-18-11(2)16(25)15-14(17(18)26)12(10-30-20(22)27)21(28-3)19-13(23-19)9-24(15)21/h12-13,19,23H,4-10H2,1-3H3,(H2,22,27)/t12-,13?,19?,21-/m1/s1

InChIKey

QUTHQTJGEPOWFZ-QHLODZMVSA-N

Compound name

[(7R,8S)-11-hexoxy-7-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]+	420.21291	203.0
[M+Na]+	442.19485	212.3
[M-H]-	418.19835	205.1
[M+NH4]+	437.23945	213.7
[M+K]+	458.16879	205.5
[M+H-H2O]+	402.20289	198.9
[M+HCOO]-	464.20383	215.3
[M+CH3COO]-	478.21948	231.0
[M+Na-2H]-	440.18030	200.2
[M]+	419.20508	212.0
[M]-	419.20618	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.21291

203.0

[M+Na]+

442.19485

212.3

[M-H]-

418.19835

205.1

[M+NH4]+

437.23945

213.7

[M+K]+

458.16879

205.5

[M+H-H2O]+

402.20289

198.9

[M+HCOO]-

464.20383

215.3

[M+CH3COO]-

478.21948

231.0

[M+Na-2H]-

440.18030

200.2

[M]+

419.20508

212.0

[M]-

419.20618

212.0

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

7-hexyloxy-7-demethoxymitomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe