CID 131778954

Tg(8:0/i-12:0/10:0)

Structural Information

Molecular Formula
C33H62O6
SMILES
CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C33H62O6/c1-5-7-9-11-12-17-21-25-32(35)38-28-30(27-37-31(34)24-20-15-10-8-6-2)39-33(36)26-22-18-14-13-16-19-23-29(3)4/h29-30H,5-28H2,1-4H3/t30-/m0/s1
InChIKey
WOYFTSDWDUFKAN-PMERELPUSA-N
Compound name
[(2S)-1-decanoyloxy-3-octanoyloxypropan-2-yl] 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

554.45465 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.461926 246.9
[M+Na]+ 577.443868 254.0
[M-H]- 553.447374 238.8
[M+NH4]+ 572.488473 255.5
[M+K]+ 593.417808 254.8
[M+H-H2O]+ 537.451910 250.0
[M+HCOO]- 599.452851 247.7
[M+CH3COO]- 613.468501 257.0
[M+Na-2H]- 575.429316 233.9
[M]+ 554.45410142 248.2
[M]- 554.45519858 248.2
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.