CID 131751024

Hordatine a glucoside

Structural Information

Molecular Formula
C34H48N8O10
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)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C34H48N8O10/c35-33(36)41-13-3-1-11-39-24(45)10-5-18-15-21-25(31(49)40-12-2-4-14-42-34(37)38)29(52-30(21)22(44)16-18)19-6-8-20(9-7-19)50-32-28(48)27(47)26(46)23(17-43)51-32/h5-10,15-16,23,25-29,32,43-44,46-48H,1-4,11-14,17H2,(H,39,45)(H,40,49)(H4,35,36,41)(H4,37,38,42)/b10-5-
InChIKey
AMKZPEMQNDGSIL-YHYXMXQVSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.34937 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.35665 269.2
[M+Na]+ 751.33859 269.1
[M-H]- 727.34209 267.4
[M+NH4]+ 746.38319 271.1
[M+K]+ 767.31253 276.8
[M+H-H2O]+ 711.34663 254.7
[M+HCOO]- 773.34757 271.6
[M+CH3COO]- 787.36322 274.5
[M+Na-2H]- 749.32404 303.4
[M]+ 728.34882 294.2
[M]- 728.34992 294.2
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.