7-demethylmitomycin b (C15H17N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C([C@@H]([C@@]3(N2C[C@H]4[C@@H]3N4C)O)COC(=O)N)C(=O)C1=O)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/h6-7,13,19,23H,3-4H2,1-2H3,(H2,16,22)/t6-,7-,13-,15+,17?/m0/s1

InChIKey

UAIGNEXEYVCFJY-YBQQBMQWSA-N

Compound name

[(4S,6S,7R,8R)-7,13-dihydroxy-5,12-dimethyl-10,11-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),12-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]+	336.118996	178.2
[M+Na]+	358.100938	190.7
[M-H]-	334.104444	180.5
[M+NH4]+	353.145543	191.9
[M+K]+	374.074878	184.0
[M+H-H2O]+	318.108980	175.7
[M+HCOO]-	380.109921	190.9
[M+CH3COO]-	394.125571	213.9
[M+Na-2H]-	356.086386	177.2
[M]+	335.11117142	184.3
[M]-	335.11226858	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.118996

178.2

[M+Na]+

358.100938

190.7

[M-H]-

334.104444

180.5

[M+NH4]+

353.145543

191.9

[M+K]+

374.074878

184.0

[M+H-H2O]+

318.108980

175.7

[M+HCOO]-

380.109921

190.9

[M+CH3COO]-

394.125571

213.9

[M+Na-2H]-

356.086386

177.2

[M]+

335.11117142

184.3

[M]-

335.11226858

184.3

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

7-demethylmitomycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe