Benzylamine, n-isobutyl-3,4-methylenedioxy-n-(3,7,11-trimethyl-2,6,10-dodecatrienyl)- (C27H41NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H41NO2/c1-21(2)9-7-10-23(5)11-8-12-24(6)15-16-28(18-22(3)4)19-25-13-14-26-27(17-25)30-20-29-26/h9,11,13-15,17,22H,7-8,10,12,16,18-20H2,1-6H3/b23-11+,24-15+

InChIKey

MEMSGJUSKNEJGP-PNHPFKHWSA-N

Compound name

(2E,6E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7,11-trimethyl-N-(2-methylpropyl)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]+	412.320996	218.4
[M+Na]+	434.302938	218.6
[M-H]-	410.306444	222.8
[M+NH4]+	429.347543	229.1
[M+K]+	450.276878	216.2
[M+H-H2O]+	394.310980	210.5
[M+HCOO]-	456.311921	232.4
[M+CH3COO]-	470.327571	235.5
[M+Na-2H]-	432.288386	212.0
[M]+	411.31317142	222.6
[M]-	411.31426858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.320996

218.4

[M+Na]+

434.302938

218.6

[M-H]-

410.306444

222.8

[M+NH4]+

429.347543

229.1

[M+K]+

450.276878

216.2

[M+H-H2O]+

394.310980

210.5

[M+HCOO]-

456.311921

232.4

[M+CH3COO]-

470.327571

235.5

[M+Na-2H]-

432.288386

212.0

[M]+

411.31317142

222.6

[M]-

411.31426858

222.6

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

Benzylamine, n-isobutyl-3,4-methylenedioxy-n-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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