CID 44147340

(2-hydroxyethyl)methylbis[2-[(1-oxooctadec-9-enyl)amino]ethyl]ammonium methyl sulfate

Structural Information

Molecular Formula
C43H84N3O3
SMILES
CCCCCCCCC=CCCCCCCCC(=O)NCC[N+](C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)CCO
InChI
InChI=1S/C43H83N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(48)44-36-38-46(3,40-41-47)39-37-45-43(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,47H,4-17,22-41H2,1-3H3,(H-,44,45,48,49)/p+1
InChIKey
AIDMLIHZLULZJC-UHFFFAOYSA-O
Compound name
2-hydroxyethyl-methyl-bis[2-(octadec-9-enoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

373
Patents

690.65125 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.65853 287.6
[M+Na]+ 713.64047 264.1
[M+NH4]+ 708.68507 257.0
[M+K]+ 729.61441 258.4
[M-H]- 689.64397 244.9
[M+Na-2H]- 711.62592 256.5
[M]+ 690.65070 253.9
[M]- 690.65180 253.9
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.