PubChemLite - 3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl acrylate (C53H84O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC(=O)C=C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C53H84O2/c1-13-53(54)55-42-41-52(12)40-22-39-51(11)38-21-37-50(10)36-20-35-49(9)34-19-33-48(8)32-18-31-47(7)30-17-29-46(6)28-16-27-45(5)26-15-25-44(4)24-14-23-43(2)3/h13,23,25,27,29,31,33,35,37,39,41H,1,14-22,24,26,28,30,32,34,36,38,40,42H2,2-12H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+

InChIKey

ZFPAYOGHSALADL-AVRCVIBKSA-N

Compound name

[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] prop-2-enoate

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]+	753.65444	274.9
[M+Na]+	775.63638	289.3
[M-H]-	751.63988	273.4
[M+NH4]+	770.68098	292.8
[M+K]+	791.61032	297.7
[M+H-H2O]+	735.64442	279.4
[M+HCOO]-	797.64536	262.0
[M+CH3COO]-	811.66101	297.0
[M+Na-2H]-	773.62183	265.0
[M]+	752.64661	275.2
[M]-	752.64771	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.65444

274.9

[M+Na]+

775.63638

289.3

[M-H]-

751.63988

273.4

[M+NH4]+

770.68098

292.8

[M+K]+

791.61032

297.7

[M+H-H2O]+

735.64442

279.4

[M+HCOO]-

797.64536

262.0

[M+CH3COO]-

811.66101

297.0

[M+Na-2H]-

773.62183

265.0

[M]+

752.64661

275.2

[M]-

752.64771

275.2

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

3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl acrylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe