PubChemLite - 7-amino-n-methylisomitomycin b (C16H20N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N(C[C@@H]3[C@@H](N3C)C(=O)[C@H]2COC(=O)N)C)N

InChI

InChI=1S/C16H20N4O5/c1-6-10(17)15(23)9-7(5-25-16(18)24)14(22)11-8(20(11)3)4-19(2)12(9)13(6)21/h7-8,11H,4-5,17H2,1-3H3,(H2,18,24)/t7-,8+,11+,20?/m0/s1

InChIKey

CGTFNTYPCDXBKS-INFMQKRDSA-N

Compound name

[(4R,6R,8R)-11-amino-2,5,12-trimethyl-7,10,13-trioxo-2,5-diazatricyclo[7.4.0.04,6]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]+	349.15065	172.5
[M+Na]+	371.13259	179.5
[M-H]-	347.13609	174.3
[M+NH4]+	366.17719	176.5
[M+K]+	387.10653	177.6
[M+H-H2O]+	331.14063	168.7
[M+HCOO]-	393.14157	179.3
[M+CH3COO]-	407.15722	240.8
[M+Na-2H]-	369.11804	169.5
[M]+	348.14282	174.3
[M]-	348.14392	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.15065

172.5

[M+Na]+

371.13259

179.5

[M-H]-

347.13609

174.3

[M+NH4]+

366.17719

176.5

[M+K]+

387.10653

177.6

[M+H-H2O]+

331.14063

168.7

[M+HCOO]-

393.14157

179.3

[M+CH3COO]-

407.15722

240.8

[M+Na-2H]-

369.11804

169.5

[M]+

348.14282

174.3

[M]-

348.14392

174.3

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

7-amino-n-methylisomitomycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe