CID 6913465

68778-98-3

Structural Information

Molecular Formula
C26H45NO6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NC(CCO)COC(=O)/C=C\C(=O)O
InChI
InChI=1S/C26H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27-23(20-21-28)22-33-26(32)19-18-25(30)31/h9-10,18-19,23,28H,2-8,11-17,20-22H2,1H3,(H,27,29)(H,30,31)/b10-9-,19-18-
InChIKey
NFARNZJBVJZSGZ-DEXHTJMYSA-N
Compound name
(Z)-4-[4-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.32468 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.33196 223.5
[M+Na]+ 490.31390 231.4
[M-H]- 466.31740 219.3
[M+NH4]+ 485.35850 225.7
[M+K]+ 506.28784 227.1
[M+H-H2O]+ 450.32194 223.3
[M+HCOO]- 512.32288 225.5
[M+CH3COO]- 526.33853 235.1
[M+Na-2H]- 488.29935 211.7
[M]+ 467.32413 219.3
[M]- 467.32523 219.3
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

No patent data available for this compound.