PubChemLite - Schembl31469188 (C65H126O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C65H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h62H,4-61H2,1-3H3/t62-/m0/s1

InChIKey

XMJKHUFRQBVMGQ-PNVGIOEQSA-N

Compound name

[(2S)-2-docosanoyloxy-3-hexadecanoyloxypropyl] tetracosanoate

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]+	1003.9627	348.1
[M+Na]+	1025.9447	349.6
[M-H]-	1001.9482	326.7
[M+NH4]+	1020.9893	355.0
[M+K]+	1041.9186	362.8
[M+H-H2O]+	985.95270	347.6
[M+HCOO]-	1047.9536	339.6
[M+CH3COO]-	1061.9693	337.6
[M+Na-2H]-	1023.9301	322.3
[M]+	1002.9549	351.4
[M]-	1002.9560	351.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1003.9627

348.1

[M+Na]+

1025.9447

349.6

[M-H]-

1001.9482

326.7

[M+NH4]+

1020.9893

355.0

[M+K]+

1041.9186

362.8

[M+H-H2O]+

985.95270

347.6

[M+HCOO]-

1047.9536

339.6

[M+CH3COO]-

1061.9693

337.6

[M+Na-2H]-

1023.9301

322.3

[M]+

1002.9549

351.4

[M]-

1002.9560

351.4

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

Schembl31469188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe