PubChemLite - Hancockiamide g (C29H30N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OCO2)C[C@H]3CN[C@H](CN3C(=O)/C=C/C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C29H30N2O4/c1-33-26-16-23(17-27-29(26)35-20-34-27)15-25-18-30-24(14-22-10-6-3-7-11-22)19-31(25)28(32)13-12-21-8-4-2-5-9-21/h2-13,16-17,24-25,30H,14-15,18-20H2,1H3/b13-12+/t24-,25-/m0/s1

InChIKey

YUCPAFATLXEDRX-YPBJQLICSA-N

Compound name

(E)-1-[(2S,5S)-5-benzyl-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

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]+	471.22783	217.2
[M+Na]+	493.20977	220.1
[M-H]-	469.21327	226.4
[M+NH4]+	488.25437	220.4
[M+K]+	509.18371	215.0
[M+H-H2O]+	453.21781	205.0
[M+HCOO]-	515.21875	227.4
[M+CH3COO]-	529.23440	222.9
[M+Na-2H]-	491.19522	214.1
[M]+	470.22000	214.8
[M]-	470.22110	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.22783

217.2

[M+Na]+

493.20977

220.1

[M-H]-

469.21327

226.4

[M+NH4]+

488.25437

220.4

[M+K]+

509.18371

215.0

[M+H-H2O]+

453.21781

205.0

[M+HCOO]-

515.21875

227.4

[M+CH3COO]-

529.23440

222.9

[M+Na-2H]-

491.19522

214.1

[M]+

470.22000

214.8

[M]-

470.22110

214.8

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

Hancockiamide g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe