PubChemLite - Phenprocoumon prconh deriv. (C27H32N2O6)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NC(=O)CCCNC(=O)OC(C)(C)C)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C27H32N2O6/c1-5-19(23-24(31)20-12-6-7-13-21(20)34-25(23)32)17-10-8-11-18(16-17)29-22(30)14-9-15-28-26(33)35-27(2,3)4/h6-8,10-13,16,19,31H,5,9,14-15H2,1-4H3,(H,28,33)(H,29,30)

InChIKey

BACQZJBMZDCNMY-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-4-oxobutyl]carbamate

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]+	481.23332	219.1
[M+Na]+	503.21526	222.1
[M-H]-	479.21876	225.2
[M+NH4]+	498.25986	224.7
[M+K]+	519.18920	220.5
[M+H-H2O]+	463.22330	209.3
[M+HCOO]-	525.22424	235.1
[M+CH3COO]-	539.23989	242.7
[M+Na-2H]-	501.20071	219.9
[M]+	480.22549	223.9
[M]-	480.22659	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.23332

219.1

[M+Na]+

503.21526

222.1

[M-H]-

479.21876

225.2

[M+NH4]+

498.25986

224.7

[M+K]+

519.18920

220.5

[M+H-H2O]+

463.22330

209.3

[M+HCOO]-

525.22424

235.1

[M+CH3COO]-

539.23989

242.7

[M+Na-2H]-

501.20071

219.9

[M]+

480.22549

223.9

[M]-

480.22659

223.9

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

Phenprocoumon prconh deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe