PubChemLite - Ac710 (C31H42N6O4)

Structural Information

Molecular Formula

SMILES

CCN1C(CC(CC1(C)C)OC2=CN=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)NC4=NOC(=C4)C(C)(C)C)(C)C

InChI

InChI=1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)

InChIKey

JVCWPUFNLFSKFS-UHFFFAOYSA-N

Compound name

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxypyridine-2-carboxamide

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]+	563.33408	236.9
[M+Na]+	585.31602	240.0
[M-H]-	561.31952	246.4
[M+NH4]+	580.36062	240.4
[M+K]+	601.28996	237.8
[M+H-H2O]+	545.32406	225.7
[M+HCOO]-	607.32500	250.2
[M+CH3COO]-	621.34065	261.6
[M+Na-2H]-	583.30147	236.7
[M]+	562.32625	238.8
[M]-	562.32735	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.33408

236.9

[M+Na]+

585.31602

240.0

[M-H]-

561.31952

246.4

[M+NH4]+

580.36062

240.4

[M+K]+

601.28996

237.8

[M+H-H2O]+

545.32406

225.7

[M+HCOO]-

607.32500

250.2

[M+CH3COO]-

621.34065

261.6

[M+Na-2H]-

583.30147

236.7

[M]+

562.32625

238.8

[M]-

562.32735

238.8

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

Ac710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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