CID 87387

17977-66-1

Structural Information

Molecular Formula
C40H78O6
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-39(43)37(41)38(42)40(44)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3/t37-,38-/m1/s1
InChIKey
RYGCHSSZXHQCEJ-XPSQVAKYSA-N
Compound name
dioctadecyl (2R,3R)-2,3-dihydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

654.57983 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.58711 271.3
[M+Na]+ 677.56905 274.0
[M-H]- 653.57255 257.3
[M+NH4]+ 672.61365 273.2
[M+K]+ 693.54299 277.7
[M+H-H2O]+ 637.57709 270.5
[M+HCOO]- 699.57803 267.4
[M+CH3COO]- 713.59368 272.0
[M+Na-2H]- 675.55450 252.6
[M]+ 654.57928 269.8
[M]- 654.58038 269.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe