CID 131802697

Dg(a-21:0/8:0/0:0)

Structural Information

Molecular Formula
C32H62O5
SMILES
CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C32H62O5/c1-4-6-7-18-23-26-32(35)37-30(27-33)28-36-31(34)25-22-20-17-15-13-11-9-8-10-12-14-16-19-21-24-29(3)5-2/h29-30,33H,4-28H2,1-3H3/t29?,30-/m0/s1
InChIKey
BAYXHGHNLZBXGO-ZSXSBBPPSA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

526.4597 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.466976 242.1
[M+Na]+ 549.448918 247.8
[M-H]- 525.452424 231.0
[M+NH4]+ 544.493523 245.8
[M+K]+ 565.422858 248.3
[M+H-H2O]+ 509.456960 243.3
[M+HCOO]- 571.457901 243.1
[M+CH3COO]- 585.473551 250.7
[M+Na-2H]- 547.434366 228.1
[M]+ 526.45915142 242.0
[M]- 526.46024858 242.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.