PubChemLite - Phenprocoumon .b.alanh deriv. (C27H30N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C27H30N2O6/c1-27(2,3)35-26(33)28-14-13-21(30)29-18-8-6-7-17(15-18)22(16-11-12-16)23-24(31)19-9-4-5-10-20(19)34-25(23)32/h4-10,15-16,22,31H,11-14H2,1-3H3,(H,28,33)(H,29,30)

InChIKey

DCDOBUCYDJKITL-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]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]+	479.21768	207.8
[M+Na]+	501.19962	212.7
[M-H]-	477.20312	217.4
[M+NH4]+	496.24422	209.2
[M+K]+	517.17356	209.9
[M+H-H2O]+	461.20766	199.2
[M+HCOO]-	523.20860	224.4
[M+CH3COO]-	537.22425	242.0
[M+Na-2H]-	499.18507	209.8
[M]+	478.20985	214.1
[M]-	478.21095	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.21768

207.8

[M+Na]+

501.19962

212.7

[M-H]-

477.20312

217.4

[M+NH4]+

496.24422

209.2

[M+K]+

517.17356

209.9

[M+H-H2O]+

461.20766

199.2

[M+HCOO]-

523.20860

224.4

[M+CH3COO]-

537.22425

242.0

[M+Na-2H]-

499.18507

209.8

[M]+

478.20985

214.1

[M]-

478.21095

214.1

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

Phenprocoumon .b.alanh deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe