PubChemLite - Porfiromycin (C16H20N4O5)

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)N4C)N

InChI

InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8+,14+,16-,19?/m1/s1

InChIKey

HRHKSTOGXBBQCB-VFWICMBZSA-N

Compound name

[(4S,6S,7R,8S)-11-amino-7-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]+	349.15065	178.7
[M+Na]+	371.13259	187.6
[M+NH4]+	366.17719	185.8
[M+K]+	387.10653	187.8
[M-H]-	347.13609	185.0
[M+Na-2H]-	369.11804	179.6
[M]+	348.14282	182.5
[M]-	348.14392	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.15065

178.7

[M+Na]+

371.13259

187.6

[M+NH4]+

366.17719

185.8

[M+K]+

387.10653

187.8

[M-H]-

347.13609

185.0

[M+Na-2H]-

369.11804

179.6

[M]+

348.14282

182.5

[M]-

348.14392

182.5

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

Porfiromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe