CID 6912934

67633-73-2

Structural Information

Molecular Formula
C27H52N3O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+](CC)(CCC#N)CCO
InChI
InChI=1S/C27H51N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(32)29-22-24-30(4-2,25-26-31)23-19-21-28/h11-12,31H,3-10,13-20,22-26H2,1-2H3/p+1/b12-11-
InChIKey
ZFTCHRQFJBBIHW-QXMHVHEDSA-O
Compound name
2-cyanoethyl-ethyl-(2-hydroxyethyl)-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.40594 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.41322 215.2
[M+Na]+ 473.39516 251.5
[M-H]- 449.39866 237.9
[M+NH4]+ 468.43976 242.2
[M+K]+ 489.36910 205.8
[M+H-H2O]+ 433.40320 203.1
[M+HCOO]- 495.40414 253.5
[M+CH3COO]- 509.41979 242.4
[M+Na-2H]- 471.38061 214.5
[M]+ 450.40539 238.8
[M]- 450.40649 238.8
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

No patent data available for this compound.