PubChemLite - Mitomycin a(1-) (C16H19N3O6)

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)OC

InChI

InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h8,14,18,20H,4-5H2,1-3H3,(H2,17,22)/t8-,14-,16+/m0/s1

InChIKey

MEGSLTSTJWWUAI-OCDRQSPJSA-N

Compound name

[(4S,6S,7R)-13-hydroxy-7,11-dimethoxy-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]+	350.13466	181.5
[M+Na]+	372.11660	193.4
[M-H]-	348.12010	183.7
[M+NH4]+	367.16120	194.6
[M+K]+	388.09054	187.1
[M+H-H2O]+	332.12464	178.2
[M+HCOO]-	394.12558	195.3
[M+CH3COO]-	408.14123	215.5
[M+Na-2H]-	370.10205	181.6
[M]+	349.12683	189.5
[M]-	349.12793	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.13466

181.5

[M+Na]+

372.11660

193.4

[M-H]-

348.12010

183.7

[M+NH4]+

367.16120

194.6

[M+K]+

388.09054

187.1

[M+H-H2O]+

332.12464

178.2

[M+HCOO]-

394.12558

195.3

[M+CH3COO]-

408.14123

215.5

[M+Na-2H]-

370.10205

181.6

[M]+

349.12683

189.5

[M]-

349.12793

189.5

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

Mitomycin a(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe