CID 72941760

Unii-j1993okz0c

Structural Information

Molecular Formula
C27H44N8O6S2
SMILES
CNC(=C(CC(=C(NC)NCCSCC1=CC=C(O1)CN(C)C)[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C
InChI
InChI=1S/C27H44N8O6S2/c1-28-26(30-11-13-42-18-22-9-7-20(40-22)16-32(3)4)24(34(36)37)15-25(35(38)39)27(29-2)31-12-14-43-19-23-10-8-21(41-23)17-33(5)6/h7-10,28-31H,11-19H2,1-6H3
InChIKey
DHFGZFWSNTVORH-UHFFFAOYSA-N
Compound name
1-N',5-N'-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N,5-N-dimethyl-2,4-dinitropenta-1,4-diene-1,1,5,5-tetramine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.28253 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.28981 250.8
[M+Na]+ 663.27175 252.7
[M+NH4]+ 658.31635 256.3
[M+K]+ 679.24569 257.4
[M-H]- 639.27525 246.2
[M+Na-2H]- 661.25720 240.9
[M]+ 640.28198 250.9
[M]- 640.28308 250.9
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.