PubChemLite - Tg(8:0/i-13:0/i-13:0) (C37H70O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C37H70O6/c1-6-7-8-15-22-27-35(38)41-30-34(43-37(40)29-24-19-14-10-12-17-21-26-33(4)5)31-42-36(39)28-23-18-13-9-11-16-20-25-32(2)3/h32-34H,6-31H2,1-5H3/t34-/m0/s1

InChIKey

BPESQUKSTUVQFU-UMSFTDKQSA-N

Compound name

[(2S)-2-(11-methyldodecanoyloxy)-3-octanoyloxypropyl] 11-methyldodecanoate

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]+	611.52448	260.0
[M+Na]+	633.50642	267.0
[M-H]-	609.50992	252.0
[M+NH4]+	628.55102	270.2
[M+K]+	649.48036	270.0
[M+H-H2O]+	593.51446	263.3
[M+HCOO]-	655.51540	256.9
[M+CH3COO]-	669.53105	268.6
[M+Na-2H]-	631.49187	246.1
[M]+	610.51665	261.5
[M]-	610.51775	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.52448

260.0

[M+Na]+

633.50642

267.0

[M-H]-

609.50992

252.0

[M+NH4]+

628.55102

270.2

[M+K]+

649.48036

270.0

[M+H-H2O]+

593.51446

263.3

[M+HCOO]-

655.51540

256.9

[M+CH3COO]-

669.53105

268.6

[M+Na-2H]-

631.49187

246.1

[M]+

610.51665

261.5

[M]-

610.51775

261.5

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

Tg(8:0/i-13:0/i-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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