PubChemLite - Mitomycin b (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)O)N4C)OC

InChI

InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/t7-,8-,14-,16+,18?/m0/s1

InChIKey

UZUUQCBCWDBYCG-DQRAMIIBSA-N

Compound name

[(4S,6S,7R,8R)-7-hydroxy-11-methoxy-5,12-dimethyl-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	180.1
[M+Na]+	372.11660	189.5
[M+NH4]+	367.16120	187.0
[M+K]+	388.09054	189.8
[M-H]-	348.12010	185.5
[M+Na-2H]-	370.10205	180.6
[M]+	349.12683	183.8
[M]-	349.12793	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.13466

180.1

[M+Na]+

372.11660

189.5

[M+NH4]+

367.16120

187.0

[M+K]+

388.09054

189.8

[M-H]-

348.12010

185.5

[M+Na-2H]-

370.10205

180.6

[M]+

349.12683

183.8

[M]-

349.12793

183.8

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

Mitomycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe