PubChemLite - Mitomycin a (C16H19N3O6)

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)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/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1

InChIKey

HYFMSAFINFJTFH-NGSRAFSJSA-N

Compound name

[(4S,6S,7R,8S)-7,11-dimethoxy-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]+	350.13466	183.0
[M+Na]+	372.11660	194.6
[M-H]-	348.12010	186.1
[M+NH4]+	367.16120	196.6
[M+K]+	388.09054	188.6
[M+H-H2O]+	332.12464	179.6
[M+HCOO]-	394.12558	196.9
[M+CH3COO]-	408.14123	217.2
[M+Na-2H]-	370.10205	182.4
[M]+	349.12683	190.6
[M]-	349.12793	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.13466

183.0

[M+Na]+

372.11660

194.6

[M-H]-

348.12010

186.1

[M+NH4]+

367.16120

196.6

[M+K]+

388.09054

188.6

[M+H-H2O]+

332.12464

179.6

[M+HCOO]-

394.12558

196.9

[M+CH3COO]-

408.14123

217.2

[M+Na-2H]-

370.10205

182.4

[M]+

349.12683

190.6

[M]-

349.12793

190.6

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

Mitomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe