PubChemLite - Luminespib (C26H31N3O5)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C

InChI

InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)

InChIKey

NDAZATDQFDPQBD-UHFFFAOYSA-N

Compound name

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-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]+	466.23366	216.5
[M+Na]+	488.21560	228.0
[M+NH4]+	483.26020	220.4
[M+K]+	504.18954	225.3
[M-H]-	464.21910	224.0
[M+Na-2H]-	486.20105	220.7
[M]+	465.22583	220.0
[M]-	465.22693	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23366

216.5

[M+Na]+

488.21560

228.0

[M+NH4]+

483.26020

220.4

[M+K]+

504.18954

225.3

[M-H]-

464.21910

224.0

[M+Na-2H]-

486.20105

220.7

[M]+

465.22583

220.0

[M]-

465.22693

220.0

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

Luminespib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe