PubChemLite - Brn 1444038 (C31H39NO4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CN(CC1=CC2=C(C=C1)OCO2)CC3=CC4=C(C=C3)OCO4)/C)/C)C

InChI

InChI=1S/C31H39NO4/c1-23(2)7-5-8-24(3)9-6-10-25(4)15-16-32(19-26-11-13-28-30(17-26)35-21-33-28)20-27-12-14-29-31(18-27)36-22-34-29/h7,9,11-15,17-18H,5-6,8,10,16,19-22H2,1-4H3/b24-9+,25-15+

InChIKey

RCBHBVGJZVTJBO-RJNHGITMSA-N

Compound name

(2E,6E)-N,N-bis(1,3-benzodioxol-5-ylmethyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-amine

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]+	490.29518	235.9
[M+Na]+	512.27712	236.8
[M-H]-	488.28062	245.6
[M+NH4]+	507.32172	242.9
[M+K]+	528.25106	235.6
[M+H-H2O]+	472.28516	229.0
[M+HCOO]-	534.28610	248.1
[M+CH3COO]-	548.30175	246.2
[M+Na-2H]-	510.26257	229.9
[M]+	489.28735	241.7
[M]-	489.28845	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.29518

235.9

[M+Na]+

512.27712

236.8

[M-H]-

488.28062

245.6

[M+NH4]+

507.32172

242.9

[M+K]+

528.25106

235.6

[M+H-H2O]+

472.28516

229.0

[M+HCOO]-

534.28610

248.1

[M+CH3COO]-

548.30175

246.2

[M+Na-2H]-

510.26257

229.9

[M]+

489.28735

241.7

[M]-

489.28845

241.7

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

Brn 1444038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe