CID 44237132

3,4-dihydroxybenzoyl-citryl-spermidine

Structural Information

Molecular Formula
C20H29N3O9
SMILES
C1=CC(=C(C=C1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)O)(C(=O)O)O)O)O
InChI
InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)
InChIKey
FXIUYHSBLDKCJD-UHFFFAOYSA-N
Compound name
2-[2-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.19037 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.19765 200.8
[M+Na]+ 478.17959 199.1
[M-H]- 454.18309 196.1
[M+NH4]+ 473.22419 195.0
[M+K]+ 494.15353 198.3
[M+H-H2O]+ 438.18763 192.4
[M+HCOO]- 500.18857 198.6
[M+CH3COO]- 514.20422 231.2
[M+Na-2H]- 476.16504 198.5
[M]+ 455.18982 200.3
[M]- 455.19092 200.3
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.