CID 166479

Puchel

Structural Information

Molecular Formula
C36H65N5O12
SMILES
C(CCCCCNC(=O)CN(CCN(CCN(CC(=O)NCCCCCCCCCCC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CCCCC(=O)O
InChI
InChI=1S/C36H65N5O12/c42-30(37-19-15-11-7-3-1-5-9-13-17-32(44)45)25-40(28-35(50)51)23-21-39(27-34(48)49)22-24-41(29-36(52)53)26-31(43)38-20-16-12-8-4-2-6-10-14-18-33(46)47/h1-29H2,(H,37,42)(H,38,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)
InChIKey
DXAVUZMFOUEIJT-UHFFFAOYSA-N
Compound name
11-[[2-[2-[2-[[2-(10-carboxydecylamino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

23
Patents

759.46295 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.47023 280.8
[M+Na]+ 782.45217 292.8
[M+NH4]+ 777.49677 292.4
[M+K]+ 798.42611 293.2
[M-H]- 758.45567 292.9
[M+Na-2H]- 780.43762 287.4
[M]+ 759.46240 287.4
[M]- 759.46350 287.4
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

patents stripe