CID 87962722

Pelemol odr

Structural Information

Molecular Formula
C38H74O3
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O
InChI
InChI=1S/C38H74O3/c1-4-7-10-13-15-18-22-26-31-36(30-25-21-14-11-8-5-2)35-41-38(40)34-29-24-20-17-16-19-23-28-33-37(39)32-27-12-9-6-3/h23,28,36-37,39H,4-22,24-27,29-35H2,1-3H3/b28-23-/t36?,37-/m1/s1
InChIKey
WUIYTFWBQUCHJB-ZBTCRFMJSA-N
Compound name
2-octyldodecyl (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

578.5638 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.57108 258.6
[M+Na]+ 601.55302 263.7
[M-H]- 577.55652 242.3
[M+NH4]+ 596.59762 258.9
[M+K]+ 617.52696 266.3
[M+H-H2O]+ 561.56106 258.1
[M+HCOO]- 623.56200 259.5
[M+CH3COO]- 637.57765 263.3
[M+Na-2H]- 599.53847 242.0
[M]+ 578.56325 257.8
[M]- 578.56435 257.8
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