CID 131751021

N-[4-(diaminomethylideneamino)butyl]-5-[(z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Structural Information

Molecular Formula
C29H40N8O5
SMILES
COC1=CC(=CC2=C1OC(C2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C\C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6-
InChIKey
LRLXAXGCQUOKIO-WDZFZDKYSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

580.3122 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.31948 245.0
[M+Na]+ 603.30142 247.8
[M-H]- 579.30492 243.8
[M+NH4]+ 598.34602 248.1
[M+K]+ 619.27536 252.2
[M+H-H2O]+ 563.30946 227.9
[M+HCOO]- 625.31040 249.2
[M+CH3COO]- 639.32605 281.7
[M+Na-2H]- 601.28687 277.1
[M]+ 580.31165 276.7
[M]- 580.31275 276.7
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.