CID 131751023

Chebi:183107

Structural Information

Molecular Formula
C28H38N8O5
SMILES
C1=CC(=CC=C1C2C(C3=C(O2)C(=CC(=C3)/C=C\C(=O)NCCCCN=C(N)N)O)C(=O)NCCCCN=C(N)N)O
InChI
InChI=1S/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/b10-5-
InChIKey
FCINNGNGQHGDFW-YHYXMXQVSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

566.2965 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.30378 240.5
[M+Na]+ 589.28572 243.1
[M-H]- 565.28922 239.0
[M+NH4]+ 584.33032 243.5
[M+K]+ 605.25966 248.3
[M+H-H2O]+ 549.29376 224.3
[M+HCOO]- 611.29470 244.6
[M+CH3COO]- 625.31035 277.3
[M+Na-2H]- 587.27117 272.6
[M]+ 566.29595 271.8
[M]- 566.29705 271.8
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.