CID 124166

73038-10-5

Structural Information

Molecular Formula
C21H27N3O6
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)NCCCCNCCCNC(=O)C2=C(C(=CC=C2)O)O
InChI
InChI=1S/C21H27N3O6/c25-16-8-3-6-14(18(16)27)20(29)23-12-2-1-10-22-11-5-13-24-21(30)15-7-4-9-17(26)19(15)28/h3-4,6-9,22,25-28H,1-2,5,10-13H2,(H,23,29)(H,24,30)
InChIKey
MNVMFIYGHOFQEM-UHFFFAOYSA-N
Compound name
N-[4-[3-[(2,3-dihydroxybenzoyl)amino]propylamino]butyl]-2,3-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

417.18997 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19725 197.1
[M+Na]+ 440.17919 198.8
[M-H]- 416.18269 198.0
[M+NH4]+ 435.22379 203.3
[M+K]+ 456.15313 195.0
[M+H-H2O]+ 400.18723 187.8
[M+HCOO]- 462.18817 215.5
[M+CH3COO]- 476.20382 226.9
[M+Na-2H]- 438.16464 196.3
[M]+ 417.18942 196.3
[M]- 417.19052 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe