CID 16206261

Tridecyl erucate

Structural Information

Molecular Formula
C35H68O2
SMILES
CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-14-12-10-8-6-4-2/h16-17H,3-15,18-34H2,1-2H3/b17-16-
InChIKey
BGNWQYFHLCCUTB-MSUUIHNZSA-N
Compound name
tridecyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1237
Patents

520.5219 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.52918 248.4
[M+Na]+ 543.51112 254.6
[M-H]- 519.51462 229.8
[M+NH4]+ 538.55572 247.1
[M+K]+ 559.48506 254.9
[M+H-H2O]+ 503.51916 248.1
[M+HCOO]- 565.52010 256.7
[M+CH3COO]- 579.53575 254.5
[M+Na-2H]- 541.49657 233.0
[M]+ 520.52135 249.1
[M]- 520.52245 249.1
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