CID 131779463

Tg(8:0/8:0/i-14:0)

Structural Information

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

2D Structure

compound 2d structure
3
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]+ 555.46193 246.9
[M+Na]+ 577.44387 254.0
[M-H]- 553.44737 238.8
[M+NH4]+ 572.48847 255.5
[M+K]+ 593.41781 254.8
[M+H-H2O]+ 537.45191 250.0
[M+HCOO]- 599.45285 247.7
[M+CH3COO]- 613.46850 257.0
[M+Na-2H]- 575.42932 233.9
[M]+ 554.45410 248.2
[M]- 554.45520 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.