CID 117848

26719-40-4

Structural Information

Molecular Formula
C35H68O4
SMILES
CCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-24-28-32-38-34(36)30-26-22-21-23-27-31-35(37)39-33-29-25-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChIKey
ZOCXJFXOLXCHIM-UHFFFAOYSA-N
Compound name
ditridecyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

133
Patents

552.5118 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.51908 252.1
[M+Na]+ 575.50102 257.8
[M-H]- 551.50452 236.5
[M+NH4]+ 570.54562 254.0
[M+K]+ 591.47496 258.5
[M+H-H2O]+ 535.50906 252.8
[M+HCOO]- 597.51000 258.3
[M+CH3COO]- 611.52565 258.4
[M+Na-2H]- 573.48647 236.6
[M]+ 552.51125 252.8
[M]- 552.51235 252.8
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