CID 44148275

93918-56-0

Structural Information

Molecular Formula
C44H79N5O2
SMILES
CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC(N1CC1)NC(N2CC2)CNC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChI
InChI=1S/C44H79N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)45-39-41(48-35-36-48)47-42(49-37-38-49)40-46-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-42,47H,3-10,15-16,21-40H2,1-2H3,(H,45,50)(H,46,51)/b13-11+,14-12+,19-17+,20-18+
InChIKey
AABPEPIEJGIBNE-WVZYQCMWSA-N
Compound name
(9E,12E)-N-[2-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]octadeca-9,12-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.62335 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.63063 289.7
[M+Na]+ 732.61257 304.1
[M-H]- 708.61607 282.6
[M+NH4]+ 727.65717 292.8
[M+K]+ 748.58651 300.5
[M+H-H2O]+ 692.62061 290.4
[M+HCOO]- 754.62155 291.7
[M+CH3COO]- 768.63720 286.0
[M+Na-2H]- 730.59802 278.4
[M]+ 709.62280 294.7
[M]- 709.62390 294.7
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.