CID 131778384

Schembl30555945

Structural Information

Molecular Formula
C37H70O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChI
InChI=1S/C37H70O6/c1-4-7-10-13-16-17-18-19-22-24-27-30-36(39)42-33-34(43-37(40)31-28-25-21-15-12-9-6-3)32-41-35(38)29-26-23-20-14-11-8-5-2/h34H,4-33H2,1-3H3/t34-/m0/s1
InChIKey
ANPBNWKAHAXTFP-UMSFTDKQSA-N
Compound name
[(2S)-2,3-di(decanoyloxy)propyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

610.5172 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.52448 261.3
[M+Na]+ 633.50642 267.2
[M-H]- 609.50992 250.1
[M+NH4]+ 628.55102 268.2
[M+K]+ 649.48036 269.1
[M+H-H2O]+ 593.51446 263.3
[M+HCOO]- 655.51540 262.9
[M+CH3COO]- 669.53105 267.3
[M+Na-2H]- 631.49187 245.9
[M]+ 610.51665 262.3
[M]- 610.51775 262.3
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

patents stripe