PubChemLite - Chebi:177029 (C36H64O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI

InChI=1S/C36H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h8-9,11-12,14-15,30,32-34H,7,10,13,16-29,31H2,1-6H3/b9-8-,12-11-,15-14-,35-30+/t33-,34-/m1/s1

InChIKey

IFLGMCSHRVRADR-FJZIQLJRSA-N

Compound name

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

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]+	529.49794	245.9
[M+Na]+	551.47988	248.5
[M+NH4]+	546.52448	247.3
[M+K]+	567.45382	247.1
[M-H]-	527.48338	234.2
[M+Na-2H]-	549.46533	246.7
[M]+	528.49011	243.1
[M]-	528.49121	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.49794

245.9

[M+Na]+

551.47988

248.5

[M+NH4]+

546.52448

247.3

[M+K]+

567.45382

247.1

[M-H]-

527.48338

234.2

[M+Na-2H]-

549.46533

246.7

[M]+

528.49011

243.1

[M]-

528.49121

243.1

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

Chebi:177029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe