PubChemLite - Einecs 264-396-9 (C44H78O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1=C(C(=C2C(=C1)CC(C(O2)C)CCCC(C)CCCC(C)CCCC(C)C)C)C

InChI

InChI=1S/C44H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-31-43(45)47-42-33-41-32-40(39(8)46-44(41)38(7)37(42)6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h33-36,39-40H,9-32H2,1-8H3

InChIKey

MDEANXMHFKNOLF-UHFFFAOYSA-N

Compound name

[2,7,8-trimethyl-3-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hexadecanoate

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]+	655.60238	287.8
[M+Na]+	677.58432	282.9
[M-H]-	653.58782	287.1
[M+NH4]+	672.62892	271.1
[M+K]+	693.55826	276.9
[M+H-H2O]+	637.59236	276.9
[M+HCOO]-	699.59330	277.7
[M+CH3COO]-	713.60895	285.1
[M+Na-2H]-	675.56977	271.2
[M]+	654.59455	299.0
[M]-	654.59565	299.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.60238

287.8

[M+Na]+

677.58432

282.9

[M-H]-

653.58782

287.1

[M+NH4]+

672.62892

271.1

[M+K]+

693.55826

276.9

[M+H-H2O]+

637.59236

276.9

[M+HCOO]-

699.59330

277.7

[M+CH3COO]-

713.60895

285.1

[M+Na-2H]-

675.56977

271.2

[M]+

654.59455

299.0

[M]-

654.59565

299.0

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

Einecs 264-396-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe