CID 9555891

Nsc647260

Structural Information

Molecular Formula
C27H33N4O7
SMILES
C[N+](C)(C)CC(=C)N/N=C/C1=C(C(=C(O1)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C27H33N4O7/c1-17(16-31(2,3)4)29-28-15-24-26(30(32)33)25(18-9-11-20(34-5)22(13-18)36-7)27(38-24)19-10-12-21(35-6)23(14-19)37-8/h9-15,29H,1,16H2,2-8H3/q+1/b28-15+
InChIKey
HDWCNESLFHUFHZ-RWPZCVJISA-N
Compound name
2-[(2E)-2-[[4,5-bis(3,4-dimethoxyphenyl)-3-nitrofuran-2-yl]methylidene]hydrazinyl]prop-2-enyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2349 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.24218 231.0
[M+Na]+ 548.22412 233.6
[M-H]- 524.22762 244.0
[M+NH4]+ 543.26872 236.2
[M+K]+ 564.19806 223.4
[M+H-H2O]+ 508.23216 227.1
[M+HCOO]- 570.23310 255.6
[M+CH3COO]- 584.24875 247.6
[M+Na-2H]- 546.20957 236.3
[M]+ 525.23435 237.4
[M]- 525.23545 237.4
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.