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
2
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]+ 667.588476 290.4
[M+Na]+ 689.570418 303.1
[M-H]- 665.573924 284.5
[M+NH4]+ 684.615023 288.4
[M+K]+ 705.544358 300.1
[M+H-H2O]+ 649.578460 285.7
[M+HCOO]- 711.579401 290.3
[M+CH3COO]- 725.595051 287.2
[M+Na-2H]- 687.555866 272.6
[M]+ 666.58065142 279.2
[M]- 666.58174858 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.