PubChemLite - 84456-43-9 (C23H31N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1CCN(CC1)C/C=C/C2=CC=CC=C2)NC(=O)C3C(O3)C(=O)O

InChI

InChI=1S/C23H31N3O5/c1-16(2)15-18(24-21(27)19-20(31-19)23(29)30)22(28)26-13-11-25(12-14-26)10-6-9-17-7-4-3-5-8-17/h3-9,16,18-20H,10-15H2,1-2H3,(H,24,27)(H,29,30)/b9-6+

InChIKey

SIVITQWHOQLZMG-RMKNXTFCSA-N

Compound name

3-[[4-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

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]+	430.23366	203.8
[M+Na]+	452.21560	205.7
[M-H]-	428.21910	208.8
[M+NH4]+	447.26020	203.3
[M+K]+	468.18954	201.9
[M+H-H2O]+	412.22364	194.1
[M+HCOO]-	474.22458	214.6
[M+CH3COO]-	488.24023	230.4
[M+Na-2H]-	450.20105	199.2
[M]+	429.22583	204.3
[M]-	429.22693	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.23366

203.8

[M+Na]+

452.21560

205.7

[M-H]-

428.21910

208.8

[M+NH4]+

447.26020

203.3

[M+K]+

468.18954

201.9

[M+H-H2O]+

412.22364

194.1

[M+HCOO]-

474.22458

214.6

[M+CH3COO]-

488.24023

230.4

[M+Na-2H]-

450.20105

199.2

[M]+

429.22583

204.3

[M]-

429.22693

204.3

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

84456-43-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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