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]+ 710.630626 289.7
[M+Na]+ 732.612568 304.1
[M-H]- 708.616074 282.6
[M+NH4]+ 727.657173 292.8
[M+K]+ 748.586508 300.5
[M+H-H2O]+ 692.620610 290.4
[M+HCOO]- 754.621551 291.7
[M+CH3COO]- 768.637201 286.0
[M+Na-2H]- 730.598016 278.4
[M]+ 709.62280142 294.7
[M]- 709.62389858 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.