CID 98118383

67763-17-1

Structural Information

Molecular Formula
C40H78O6
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCCCCCCCCCCCC(C)C)O)O
InChI
InChI=1S/C40H78O6/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-39(43)37(41)38(42)40(44)46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-38,41-42H,5-34H2,1-4H3/t37-,38-/m1/s1
InChIKey
ICNJXCXEKIMXOE-XPSQVAKYSA-N
Compound name
bis(16-methylheptadecyl) (2R,3R)-2,3-dihydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

654.57983 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.58711 269.7
[M+Na]+ 677.56905 273.5
[M-H]- 653.57255 258.8
[M+NH4]+ 672.61365 274.8
[M+K]+ 693.54299 278.3
[M+H-H2O]+ 637.57709 270.1
[M+HCOO]- 699.57803 261.1
[M+CH3COO]- 713.59368 273.4
[M+Na-2H]- 675.55450 252.4
[M]+ 654.57928 268.6
[M]- 654.58038 268.6
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

No patent data available for this compound.