CID 44237336

N1-(3,4-dihydroxybenzoyl)-n8,n'8-citryl-bis(spermidine)

Structural Information

Molecular Formula
C27H46N6O8
SMILES
C1=CC(=C(C=C1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCN)(C(=O)O)O)O)O
InChI
InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)
InChIKey
WFTUITCRVHXYNE-UHFFFAOYSA-N
Compound name
2-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-4-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.3377 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.34498 225.6
[M+Na]+ 605.32692 236.0
[M-H]- 581.33042 234.7
[M+NH4]+ 600.37152 220.8
[M+K]+ 621.30086 226.3
[M+H-H2O]+ 565.33496 217.7
[M+HCOO]- 627.33590 219.2
[M+CH3COO]- 641.35155 266.8
[M+Na-2H]- 603.31237 261.0
[M]+ 582.33715 208.8
[M]- 582.33825 208.8
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.