CID 6442401

54422-45-6

Structural Information

Molecular Formula
C36H71NO3
SMILES
CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-
InChIKey
MJQIARGPQMNBGT-ZCXUNETKSA-N
Compound name
(Z)-N-(1,3-dihydroxyoctadecan-2-yl)octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

1514
Patents

565.5434 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.55068 259.9
[M+Na]+ 588.53262 265.2
[M-H]- 564.53612 246.1
[M+NH4]+ 583.57722 256.9
[M+K]+ 604.50656 266.1
[M+H-H2O]+ 548.54066 257.2
[M+HCOO]- 610.54160 257.6
[M+CH3COO]- 624.55725 260.4
[M+Na-2H]- 586.51807 242.4
[M]+ 565.54285 255.2
[M]- 565.54395 255.2
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