CID 106606

68109-98-8

Structural Information

Molecular Formula
C30H58N5O
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CCC#N)CCNCCC#N
InChI
InChI=1S/C30H57N5O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30(36)34-26-29-35(4-2,27-20-23-32)28-25-33-24-19-22-31/h33H,3-21,24-29H2,1-2H3/p+1
InChIKey
MCASPYQUJRCSRR-UHFFFAOYSA-O
Compound name
2-cyanoethyl-[2-(2-cyanoethylamino)ethyl]-ethyl-[2-(octadecanoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.46414 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.47142 280.1
[M+Na]+ 527.45336 288.0
[M-H]- 503.45686 278.2
[M+NH4]+ 522.49796 280.6
[M+K]+ 543.42730 206.7
[M+H-H2O]+ 487.46140 196.8
[M+HCOO]- 549.46234 286.5
[M+CH3COO]- 563.47799 259.8
[M+Na-2H]- 525.43881 210.3
[M]+ 504.46359 275.7
[M]- 504.46469 275.7
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.