CID 3044820

57746-75-5

Structural Information

Molecular Formula
C31H62N4O4
SMILES
CCCCCCCCCCCCCCC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OC
InChI
InChI=1S/C31H62N4O4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-31(2,3)30(38)35-26(21-16-19-24-32)28(36)34-27(29(37)39-4)22-17-20-25-33/h26-27H,5-25,32-33H2,1-4H3,(H,34,36)(H,35,38)/t26-,27-/m0/s1
InChIKey
JDJRTJDEXMOYSH-SVBPBHIXSA-N
Compound name
methyl (2S)-6-amino-2-[[(2S)-6-amino-2-(2,2-dimethylhexadecanoylamino)hexanoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.4771 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.48438 244.2
[M+Na]+ 577.46632 255.9
[M-H]- 553.46982 245.8
[M+NH4]+ 572.51092 246.8
[M+K]+ 593.44026 253.0
[M+H-H2O]+ 537.47436 240.2
[M+HCOO]- 599.47530 237.1
[M+CH3COO]- 613.49095 267.9
[M+Na-2H]- 575.45177 231.4
[M]+ 554.47655 234.8
[M]- 554.47765 234.8
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.