CID 172407860

1-o-isoeicosyl oleate

Structural Information

Molecular Formula
C38H74O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C38H74O2/c1-4-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-37(2)3/h11,13,37H,4-10,12,14-36H2,1-3H3/b13-11-
InChIKey
IFVAANZOZRLDAQ-QBFSEMIESA-N
Compound name
18-methylnonadecyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

562.5689 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.57618 258.1
[M+Na]+ 585.55812 264.3
[M-H]- 561.56162 240.0
[M+NH4]+ 580.60272 258.4
[M+K]+ 601.53206 266.4
[M+H-H2O]+ 545.56616 258.1
[M+HCOO]- 607.56710 263.0
[M+CH3COO]- 621.58275 263.6
[M+Na-2H]- 583.54357 242.0
[M]+ 562.56835 258.6
[M]- 562.56945 258.6
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