PubChemLite - Phenprocoumon etconh deriv. (C31H27NO4)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NC(=O)CCC2=CC=CC3=CC=CC=C32)C4=C(C5=CC=CC=C5OC4=O)O

InChI

InChI=1S/C31H27NO4/c1-2-24(29-30(34)26-15-5-6-16-27(26)36-31(29)35)22-12-8-13-23(19-22)32-28(33)18-17-21-11-7-10-20-9-3-4-14-25(20)21/h3-16,19,24,34H,2,17-18H2,1H3,(H,32,33)

InChIKey

OYHQFRURDVPPFS-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-naphthalen-1-ylpropanamide

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]+	478.20128	219.4
[M+Na]+	500.18322	225.5
[M-H]-	476.18672	229.7
[M+NH4]+	495.22782	225.7
[M+K]+	516.15716	220.0
[M+H-H2O]+	460.19126	207.2
[M+HCOO]-	522.19220	236.7
[M+CH3COO]-	536.20785	226.8
[M+Na-2H]-	498.16867	222.2
[M]+	477.19345	222.6
[M]-	477.19455	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.20128

219.4

[M+Na]+

500.18322

225.5

[M-H]-

476.18672

229.7

[M+NH4]+

495.22782

225.7

[M+K]+

516.15716

220.0

[M+H-H2O]+

460.19126

207.2

[M+HCOO]-

522.19220

236.7

[M+CH3COO]-

536.20785

226.8

[M+Na-2H]-

498.16867

222.2

[M]+

477.19345

222.6

[M]-

477.19455

222.6

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

Phenprocoumon etconh deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe