PubChemLite - Pseudoceratine a (C15H17Br2N5O4)

Structural Information

Molecular Formula

SMILES

COC1=C([C@H]([C@@]2(CC(=NO2)C(=O)NCCC3=CN=C(N3)N)C=C1Br)O)Br

InChI

InChI=1S/C15H17Br2N5O4/c1-25-11-8(16)4-15(12(23)10(11)17)5-9(22-26-15)13(24)19-3-2-7-6-20-14(18)21-7/h4,6,12,23H,2-3,5H2,1H3,(H,19,24)(H3,18,20,21)/t12-,15+/m1/s1

InChIKey

NBOVGEUANNHLCZ-DOMZBBRYSA-N

Compound name

(5R,6S)-N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

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]+	489.97200	179.4
[M+Na]+	511.95394	187.8
[M-H]-	487.95744	185.9
[M+NH4]+	506.99854	190.9
[M+K]+	527.92788	173.2
[M+H-H2O]+	471.96198	185.2
[M+HCOO]-	533.96292	190.5
[M+CH3COO]-	547.97857	228.0
[M+Na-2H]-	509.93939	181.1
[M]+	488.96417	212.4
[M]-	488.96527	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.97200

179.4

[M+Na]+

511.95394

187.8

[M-H]-

487.95744

185.9

[M+NH4]+

506.99854

190.9

[M+K]+

527.92788

173.2

[M+H-H2O]+

471.96198

185.2

[M+HCOO]-

533.96292

190.5

[M+CH3COO]-

547.97857

228.0

[M+Na-2H]-

509.93939

181.1

[M]+

488.96417

212.4

[M]-

488.96527

212.4

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

Pseudoceratine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe