PubChemLite - Phenprocoumon, boc-pyrrolyl deriv. (C28H32N2O6)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C28H32N2O6/c1-5-19(23-24(31)20-12-6-7-14-22(20)35-26(23)33)17-10-8-11-18(16-17)29-25(32)21-13-9-15-30(21)27(34)36-28(2,3)4/h6-8,10-12,14,16,19,21,31H,5,9,13,15H2,1-4H3,(H,29,32)/t19?,21-/m0/s1

InChIKey

FVQAMABAMFPMAX-QWAKEFERSA-N

Compound name

tert-butyl (2S)-2-[[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

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]+	493.23332	219.5
[M+Na]+	515.21526	222.8
[M-H]-	491.21876	227.9
[M+NH4]+	510.25986	225.2
[M+K]+	531.18920	220.8
[M+H-H2O]+	475.22330	210.4
[M+HCOO]-	537.22424	232.1
[M+CH3COO]-	551.23989	241.0
[M+Na-2H]-	513.20071	217.0
[M]+	492.22549	221.8
[M]-	492.22659	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23332

219.5

[M+Na]+

515.21526

222.8

[M-H]-

491.21876

227.9

[M+NH4]+

510.25986

225.2

[M+K]+

531.18920

220.8

[M+H-H2O]+

475.22330

210.4

[M+HCOO]-

537.22424

232.1

[M+CH3COO]-

551.23989

241.0

[M+Na-2H]-

513.20071

217.0

[M]+

492.22549

221.8

[M]-

492.22659

221.8

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

Phenprocoumon, boc-pyrrolyl deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe