PubChemLite - Tg(i-12:0/22:0/17:0) (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C54H104O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-39-43-47-54(57)60-51(49-59-53(56)46-42-38-35-34-36-40-44-50(3)4)48-58-52(55)45-41-37-32-30-28-26-20-18-16-14-12-10-8-6-2/h50-51H,5-49H2,1-4H3/t51-/m1/s1

InChIKey

QQVZNZBXCWHADY-NLXJDERGSA-N

Compound name

[(2R)-1-heptadecanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] docosanoate

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]+	849.79054	315.5
[M+Na]+	871.77248	319.2
[M-H]-	847.77598	299.6
[M+NH4]+	866.81708	323.9
[M+K]+	887.74642	328.5
[M+H-H2O]+	831.78052	316.4
[M+HCOO]-	893.78146	308.3
[M+CH3COO]-	907.79711	312.0
[M+Na-2H]-	869.75793	294.1
[M]+	848.78271	317.6
[M]-	848.78381	317.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.79054

315.5

[M+Na]+

871.77248

319.2

[M-H]-

847.77598

299.6

[M+NH4]+

866.81708

323.9

[M+K]+

887.74642

328.5

[M+H-H2O]+

831.78052

316.4

[M+HCOO]-

893.78146

308.3

[M+CH3COO]-

907.79711

312.0

[M+Na-2H]-

869.75793

294.1

[M]+

848.78271

317.6

[M]-

848.78381

317.6

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

Tg(i-12:0/22:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe