PubChemLite - Phenprocoumon boc-.b.alanh deriv. (C26H30N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N2O6/c1-5-18(22-23(30)19-11-6-7-12-20(19)33-24(22)31)16-9-8-10-17(15-16)28-21(29)13-14-27-25(32)34-26(2,3)4/h6-12,15,18,30H,5,13-14H2,1-4H3,(H,27,32)(H,28,29)

InChIKey

PWUTZXKQUJYDMG-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]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]+	467.21768	214.6
[M+Na]+	489.19962	218.1
[M-H]-	465.20312	220.9
[M+NH4]+	484.24422	220.8
[M+K]+	505.17356	216.7
[M+H-H2O]+	449.20766	205.0
[M+HCOO]-	511.20860	231.0
[M+CH3COO]-	525.22425	239.9
[M+Na-2H]-	487.18507	215.9
[M]+	466.20985	219.1
[M]-	466.21095	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.21768

214.6

[M+Na]+

489.19962

218.1

[M-H]-

465.20312

220.9

[M+NH4]+

484.24422

220.8

[M+K]+

505.17356

216.7

[M+H-H2O]+

449.20766

205.0

[M+HCOO]-

511.20860

231.0

[M+CH3COO]-

525.22425

239.9

[M+Na-2H]-

487.18507

215.9

[M]+

466.20985

219.1

[M]-

466.21095

219.1

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

Phenprocoumon boc-.b.alanh deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe