CID 388290

Nsc682931

Structural Information

Molecular Formula
C36H32N8O8
SMILES
CCOC(=O)C1=NN([C@@]2(N1C3=CC=CC=C3N4C(=NN([C@]4(C2)C5=CC=CC=C5)C6=CC=C(C=C6)[N+](=O)[O-])C(=O)OCC)C)C7=CC=C(C=C7)[N+](=O)[O-]
InChI
InChI=1S/C36H32N8O8/c1-4-51-33(45)31-37-41(25-15-19-27(20-16-25)43(47)48)35(3)23-36(24-11-7-6-8-12-24)40(30-14-10-9-13-29(30)39(31)35)32(34(46)52-5-2)38-42(36)26-17-21-28(22-18-26)44(49)50/h6-22H,4-5,23H2,1-3H3/t35-,36+/m0/s1
InChIKey
AZSNWJZCHJVPIN-MPQUPPDSSA-N
Compound name
diethyl (6S,8R)-6-methyl-5,9-bis(4-nitrophenyl)-8-phenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,10,13,15-pentaene-3,11-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2343 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.24158 263.0
[M+Na]+ 727.22352 263.1
[M-H]- 703.22702 272.9
[M+NH4]+ 722.26812 259.8
[M+K]+ 743.19746 255.4
[M+H-H2O]+ 687.23156 253.8
[M+HCOO]- 749.23250 270.5
[M+CH3COO]- 763.24815 260.6
[M+Na-2H]- 725.20897 267.7
[M]+ 704.23375 260.0
[M]- 704.23485 260.0
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.