PubChemLite - Dg(22:0/0:0/a-25:0) (C50H98O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O

InChI

InChI=1S/C50H98O5/c1-4-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-40-43-49(52)54-45-48(51)46-55-50(53)44-41-38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-39-42-47(3)5-2/h47-48,51H,4-46H2,1-3H3/t47?,48-/m1/s1

InChIKey

IICIEABYWHDAMU-YZMWRMHMSA-N

Compound name

[(2R)-3-docosanoyloxy-2-hydroxypropyl] 22-methyltetracosanoate

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]+	779.74874	305.6
[M+Na]+	801.73068	304.7
[M+NH4]+	796.77528	306.7
[M+K]+	817.70462	307.2
[M-H]-	777.73418	287.4
[M+Na-2H]-	799.71613	300.1
[M]+	778.74091	301.1
[M]-	778.74201	301.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.74874

305.6

[M+Na]+

801.73068

304.7

[M+NH4]+

796.77528

306.7

[M+K]+

817.70462

307.2

[M-H]-

777.73418

287.4

[M+Na-2H]-

799.71613

300.1

[M]+

778.74091

301.1

[M]-

778.74201

301.1

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

Dg(22:0/0:0/a-25:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe