PubChemLite - 7-decyloxy-7-demethoxymitomycin a (C25H37N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCOC1=C(C(=O)C2=C(C1=O)C(C3(N2CC4C3N4)OC)COC(=O)N)C

InChI

InChI=1S/C25H37N3O6/c1-4-5-6-7-8-9-10-11-12-33-22-15(2)20(29)19-18(21(22)30)16(14-34-24(26)31)25(32-3)23-17(27-23)13-28(19)25/h16-17,23,27H,4-14H2,1-3H3,(H2,26,31)

InChIKey

YQXMCMHWBJGZIQ-UHFFFAOYSA-N

Compound name

(11-decoxy-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]+	476.27553	218.6
[M+Na]+	498.25747	226.1
[M-H]-	474.26097	219.9
[M+NH4]+	493.30207	227.1
[M+K]+	514.23141	218.6
[M+H-H2O]+	458.26551	213.9
[M+HCOO]-	520.26645	229.5
[M+CH3COO]-	534.28210	241.8
[M+Na-2H]-	496.24292	214.1
[M]+	475.26770	228.8
[M]-	475.26880	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.27553

218.6

[M+Na]+

498.25747

226.1

[M-H]-

474.26097

219.9

[M+NH4]+

493.30207

227.1

[M+K]+

514.23141

218.6

[M+H-H2O]+

458.26551

213.9

[M+HCOO]-

520.26645

229.5

[M+CH3COO]-

534.28210

241.8

[M+Na-2H]-

496.24292

214.1

[M]+

475.26770

228.8

[M]-

475.26880

228.8

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

7-decyloxy-7-demethoxymitomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe