CID 44147304

93738-41-1

Structural Information

Molecular Formula
C42H83N3O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)CC(=O)O
InChI
InChI=1S/C42H83N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)43-35-37-45(39-42(48)49)38-36-44-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H,43,46)(H,44,47)(H,48,49)
InChIKey
PRYCUEQSSPODSD-UHFFFAOYSA-N
Compound name
2-[bis[2-(octadecanoylamino)ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.63837 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.64565 293.7
[M+Na]+ 716.62759 302.5
[M-H]- 692.63109 285.8
[M+NH4]+ 711.67219 295.9
[M+K]+ 732.60153 303.8
[M+H-H2O]+ 676.63563 291.5
[M+HCOO]- 738.63657 286.8
[M+CH3COO]- 752.65222 293.3
[M+Na-2H]- 714.61304 274.9
[M]+ 693.63782 286.8
[M]- 693.63892 286.8
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.