CID 44154026

93918-52-6

Structural Information

Molecular Formula
C42H74N4O2
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
InChI
InChI=1S/C42H74N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(47)45-39-37-43-35-36-44-38-40-46-42(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,43-44H,3-4,9-10,15-16,21-40H2,1-2H3,(H,45,47)(H,46,48)/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+
InChIKey
UAWJDQLAODOCSH-NWUVBWGCSA-N
Compound name
(9E,12E,15E)-N-[2-[2-[2-[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]amino]ethylamino]ethylamino]ethyl]octadeca-9,12,15-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.5812 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.58848 290.4
[M+Na]+ 689.57042 303.1
[M-H]- 665.57392 284.5
[M+NH4]+ 684.61502 288.4
[M+K]+ 705.54436 300.1
[M+H-H2O]+ 649.57846 285.7
[M+HCOO]- 711.57940 290.3
[M+CH3COO]- 725.59505 287.2
[M+Na-2H]- 687.55587 272.6
[M]+ 666.58065 279.2
[M]- 666.58175 279.2
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.