CID 105493

67633-61-8

Structural Information

Molecular Formula
C27H54N3O2
SMILES
CC[N+](CCC#N)(CCNC(=O)CCCCCCCCCCCCCCC(C)C)CCO
InChI
InChI=1S/C27H53N3O2/c1-4-30(24-25-31,22-17-20-28)23-21-29-27(32)19-16-14-12-10-8-6-5-7-9-11-13-15-18-26(2)3/h26,31H,4-19,21-25H2,1-3H3/p+1
InChIKey
ULXXQKRJQFDDEG-UHFFFAOYSA-O
Compound name
2-cyanoethyl-ethyl-(2-hydroxyethyl)-[2-(16-methylheptadecanoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.4216 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.42888 245.2
[M+Na]+ 475.41082 253.8
[M-H]- 451.41432 240.9
[M+NH4]+ 470.45542 245.6
[M+K]+ 491.38476 207.8
[M+H-H2O]+ 435.41886 204.6
[M+HCOO]- 497.41980 252.9
[M+CH3COO]- 511.43545 244.3
[M+Na-2H]- 473.39627 214.8
[M]+ 452.42105 241.2
[M]- 452.42215 241.2
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.