CID 131751022

Hordatine b glucoside

Structural Information

Molecular Formula
C35H50N8O10
SMILES
COC1=CC(=CC2=C1OC(C2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)/C=C\C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C35H50N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,44,46-48H,2-5,12-15,18H2,1H3,(H,40,45)(H,41,49)(H4,36,37,42)(H4,38,39,43)/b11-6-
InChIKey
SKTFAQNZNWTXFP-WDZFZDKYSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-methoxy-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
2
Annotation Hits

0
References

2
Patents

742.365 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.37228 273.7
[M+Na]+ 765.35422 273.7
[M-H]- 741.35772 272.1
[M+NH4]+ 760.39882 275.6
[M+K]+ 781.32816 280.7
[M+H-H2O]+ 725.36226 259.2
[M+HCOO]- 787.36320 276.1
[M+CH3COO]- 801.37885 278.9
[M+Na-2H]- 763.33967 307.9
[M]+ 742.36445 299.2
[M]- 742.36555 299.2
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

patents stripe