CID 131778213

Schembl30555799

Structural Information

Molecular Formula
C37H70O6
SMILES
CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C37H70O6/c1-5-7-9-11-13-14-16-22-26-30-37(40)43-34(31-41-35(38)28-24-20-15-12-10-8-6-2)32-42-36(39)29-25-21-18-17-19-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1
InChIKey
XGRJQTMFTHOKMT-UMSFTDKQSA-N
Compound name
[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

610.5172 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.52448 260.7
[M+Na]+ 633.50642 267.2
[M-H]- 609.50992 251.1
[M+NH4]+ 628.55102 269.3
[M+K]+ 649.48036 269.6
[M+H-H2O]+ 593.51446 263.3
[M+HCOO]- 655.51540 259.9
[M+CH3COO]- 669.53105 268.0
[M+Na-2H]- 631.49187 246.0
[M]+ 610.51665 261.9
[M]- 610.51775 261.9
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