PubChemLite - 185304-42-1 (C28H30N4O6)

Structural Information

Molecular Formula

SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N

InChI

InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1

InChIKey

APWFTHDYKJHNEV-NDEPHWFRSA-N

Compound name

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-aminopiperidine-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]+	519.22383	227.0
[M+Na]+	541.20577	238.9
[M+NH4]+	536.25037	233.1
[M+K]+	557.17971	233.0
[M-H]-	517.20927	230.8
[M+Na-2H]-	539.19122	226.8
[M]+	518.21600	229.6
[M]-	518.21710	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.22383

227.0

[M+Na]+

541.20577

238.9

[M+NH4]+

536.25037

233.1

[M+K]+

557.17971

233.0

[M-H]-

517.20927

230.8

[M+Na-2H]-

539.19122

226.8

[M]+

518.21600

229.6

[M]-

518.21710

229.6

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

185304-42-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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