PubChemLite - Porothramycin b (C19H23N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H23N3O4/c1-21(2)16(23)9-8-12-10-14-18(26-4)20-17-13(19(24)22(14)11-12)6-5-7-15(17)25-3/h5-9,11,14,18,20H,10H2,1-4H3/b9-8+/t14?,18-/m1/s1

InChIKey

XCFSBOSFMAOQAL-VOVBJCLESA-N

Compound name

(E)-3-[(6R)-4,6-dimethoxy-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]+	358.17613	182.6
[M+Na]+	380.15807	190.1
[M+NH4]+	375.20267	187.0
[M+K]+	396.13201	188.5
[M-H]-	356.16157	182.1
[M+Na-2H]-	378.14352	182.9
[M]+	357.16830	183.1
[M]-	357.16940	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.17613

182.6

[M+Na]+

380.15807

190.1

[M+NH4]+

375.20267

187.0

[M+K]+

396.13201

188.5

[M-H]-

356.16157

182.1

[M+Na-2H]-

378.14352

182.9

[M]+

357.16830

183.1

[M]-

357.16940

183.1

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

Porothramycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe