PubChemLite - Tg(42:2) (C45H82O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C45H82O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-21-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h14,16-17,19,42H,4-13,15,18,20-41H2,1-3H3/b17-14-,19-16-/t42-/m1/s1

InChIKey

NIGYWPRPUCXBCZ-QMIYFWGISA-N

Compound name

[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropyl] (Z)-pentadec-9-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]+	719.61843	283.7
[M+Na]+	741.60037	289.6
[M-H]-	717.60387	271.2
[M+NH4]+	736.64497	291.2
[M+K]+	757.57431	293.8
[M+H-H2O]+	701.60841	285.0
[M+HCOO]-	763.60935	284.0
[M+CH3COO]-	777.62500	286.3
[M+Na-2H]-	739.58582	266.1
[M]+	718.61060	284.5
[M]-	718.61170	284.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.61843

283.7

[M+Na]+

741.60037

289.6

[M-H]-

717.60387

271.2

[M+NH4]+

736.64497

291.2

[M+K]+

757.57431

293.8

[M+H-H2O]+

701.60841

285.0

[M+HCOO]-

763.60935

284.0

[M+CH3COO]-

777.62500

286.3

[M+Na-2H]-

739.58582

266.1

[M]+

718.61060

284.5

[M]-

718.61170

284.5

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

Tg(42:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe