CID 91668147

Isostearyl erucate

Structural Information

Molecular Formula
C38H74O2
SMILES
CCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C38H74O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-32-35-38(39)40-36-33-30-27-24-21-18-15-16-19-22-25-28-31-34-37(2)3/h9-10,37H,4-8,11-36H2,1-3H3/b10-9-
InChIKey
BFGLKTHWZMNGHV-KTKRTIGZSA-N
Compound name
16-methylheptadecyl (Z)-icos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

289
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

No literature data available for this compound.

Patent stripe

patents stripe