PubChemLite - 7-demethylmitomycin a(2-) (C15H17N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1O)OC)COC(=O)N)O

InChI

InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h7,13,17,19-20H,3-4H2,1-2H3,(H2,16,22)/t7-,13-,15+/m0/s1

InChIKey

SWVBKGSSKGJEHE-QWPQFENESA-N

Compound name

[(4S,6S,7R)-11,13-dihydroxy-7-methoxy-12-methyl-10-oxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),8,11-trien-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]+	336.11900	176.3
[M+Na]+	358.10094	188.3
[M-H]-	334.10444	177.5
[M+NH4]+	353.14554	189.3
[M+K]+	374.07488	181.5
[M+H-H2O]+	318.10898	173.6
[M+HCOO]-	380.10992	189.1
[M+CH3COO]-	394.12557	210.9
[M+Na-2H]-	356.08639	176.6
[M]+	335.11117	182.4
[M]-	335.11227	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.11900

176.3

[M+Na]+

358.10094

188.3

[M-H]-

334.10444

177.5

[M+NH4]+

353.14554

189.3

[M+K]+

374.07488

181.5

[M+H-H2O]+

318.10898

173.6

[M+HCOO]-

380.10992

189.1

[M+CH3COO]-

394.12557

210.9

[M+Na-2H]-

356.08639

176.6

[M]+

335.11117

182.4

[M]-

335.11227

182.4

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

7-demethylmitomycin a(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe