Porothramycin (C18H21N3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)/C=C/C1=CN2C(C1)[C@H](NC3=C(C2=O)C=CC=C3OC)O

InChI

InChI=1S/C18H21N3O4/c1-20(2)15(22)8-7-11-9-13-17(23)19-16-12(18(24)21(13)10-11)5-4-6-14(16)25-3/h4-8,10,13,17,19,23H,9H2,1-3H3/b8-7+/t13?,17-/m1/s1

InChIKey

OQMYRVPMCIOFHL-GCOHUWJYSA-N

Compound name

(E)-3-[(6R)-6-hydroxy-4-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-N,N-dimethylprop-2-enamide

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]+	344.160476	179.6
[M+Na]+	366.142418	185.8
[M-H]-	342.145924	182.9
[M+NH4]+	361.187023	192.8
[M+K]+	382.116358	186.2
[M+H-H2O]+	326.150460	172.3
[M+HCOO]-	388.151401	194.6
[M+CH3COO]-	402.167051	214.4
[M+Na-2H]-	364.127866	179.2
[M]+	343.15265142	177.8
[M]-	343.15374858	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.160476

179.6

[M+Na]+

366.142418

185.8

[M-H]-

342.145924

182.9

[M+NH4]+

361.187023

192.8

[M+K]+

382.116358

186.2

[M+H-H2O]+

326.150460

172.3

[M+HCOO]-

388.151401

194.6

[M+CH3COO]-

402.167051

214.4

[M+Na-2H]-

364.127866

179.2

[M]+

343.15265142

177.8

[M]-

343.15374858

177.8

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

Porothramycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe