PubChemLite - Brn 1443715 (C38H57NO2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CN(CC1=CC2=C(OCO2)C=C1)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C

InChI

InChI=1S/C38H57NO2/c1-30(2)13-9-15-32(5)17-11-19-34(7)23-25-39(28-36-21-22-37-38(27-36)41-29-40-37)26-24-35(8)20-12-18-33(6)16-10-14-31(3)4/h13-14,17-18,21-24,27H,9-12,15-16,19-20,25-26,28-29H2,1-8H3/b32-17+,33-18+,34-23+,35-24+

InChIKey

NKSZMECNQMOMPQ-DAFCHSSWSA-N

Compound name

(2E,6E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7,11-trimethyl-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]dodeca-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]+	560.44618	264.8
[M+Na]+	582.42812	260.9
[M-H]-	558.43162	267.1
[M+NH4]+	577.47272	269.1
[M+K]+	598.40206	255.2
[M+H-H2O]+	542.43616	255.8
[M+HCOO]-	604.43710	273.6
[M+CH3COO]-	618.45275	264.7
[M+Na-2H]-	580.41357	250.4
[M]+	559.43835	269.1
[M]-	559.43945	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.44618

264.8

[M+Na]+

582.42812

260.9

[M-H]-

558.43162

267.1

[M+NH4]+

577.47272

269.1

[M+K]+

598.40206

255.2

[M+H-H2O]+

542.43616

255.8

[M+HCOO]-

604.43710

273.6

[M+CH3COO]-

618.45275

264.7

[M+Na-2H]-

580.41357

250.4

[M]+

559.43835

269.1

[M]-

559.43945

269.1

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

Brn 1443715

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe