7-demethylmitomycin b(2-) (C15H17N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1O)O)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)13-7(17(13)2)3-18(9)15/h7,13,19-20,23H,3-4H2,1-2H3,(H2,16,22)/t7-,13-,15+,17?/m0/s1

InChIKey

SIZBVILYPCEDTE-LGRCCZASSA-N

Compound name

[(4S,6S,7R)-7,11,13-trihydroxy-5,12-dimethyl-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]+	336.118996	176.7
[M+Na]+	358.100938	189.5
[M-H]-	334.104444	178.3
[M+NH4]+	353.145543	190.0
[M+K]+	374.074878	182.6
[M+H-H2O]+	318.108980	174.4
[M+HCOO]-	380.109921	189.4
[M+CH3COO]-	394.125571	212.3
[M+Na-2H]-	356.086386	176.5
[M]+	335.11117142	183.3
[M]-	335.11226858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.118996

176.7

[M+Na]+

358.100938

189.5

[M-H]-

334.104444

178.3

[M+NH4]+

353.145543

190.0

[M+K]+

374.074878

182.6

[M+H-H2O]+

318.108980

174.4

[M+HCOO]-

380.109921

189.4

[M+CH3COO]-

394.125571

212.3

[M+Na-2H]-

356.086386

176.5

[M]+

335.11117142

183.3

[M]-

335.11226858

183.3

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

7-demethylmitomycin b(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe