PubChemLite - Helianyl octanoate (C38H66O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OCCCC1C(=C(C)C)CCC2C1(CCC3(C2(CCC3C(C)CCC=C(C)C)C)C)C

InChI

InChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3

InChIKey

AFZHQMQGUKDWSJ-UHFFFAOYSA-N

Compound name

3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate

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]+	555.51358	248.6
[M+Na]+	577.49552	246.5
[M-H]-	553.49902	248.5
[M+NH4]+	572.54012	262.8
[M+K]+	593.46946	239.6
[M+H-H2O]+	537.50356	242.9
[M+HCOO]-	599.50450	251.1
[M+CH3COO]-	613.52015	260.1
[M+Na-2H]-	575.48097	236.2
[M]+	554.50575	248.2
[M]-	554.50685	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.51358

248.6

[M+Na]+

577.49552

246.5

[M-H]-

553.49902

248.5

[M+NH4]+

572.54012

262.8

[M+K]+

593.46946

239.6

[M+H-H2O]+

537.50356

242.9

[M+HCOO]-

599.50450

251.1

[M+CH3COO]-

613.52015

260.1

[M+Na-2H]-

575.48097

236.2

[M]+

554.50575

248.2

[M]-

554.50685

248.2

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

Helianyl octanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe