CID 135521345

Nsc641609

Structural Information

Molecular Formula
C40H32N10O12S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(/C(O)C2=CC=C(C=C2)C(O)/C(=N/NS(=O)(=O)C3=CC=C(C=C3)C)/C4=NC5=C(NC4=O)C=C(C=C5)[N+](=O)[O-])\C6=NC7=C(NC6=O)C=C(C=C7)[N+](=O)[O-]
InChI
InChI=1S/C40H32N10O12S2/c1-21-3-13-27(14-4-21)63(59,60)47-45-33(35-39(53)43-31-19-25(49(55)56)11-17-29(31)41-35)37(51)23-7-9-24(10-8-23)38(52)34(46-48-64(61,62)28-15-5-22(2)6-16-28)36-40(54)44-32-20-26(50(57)58)12-18-30(32)42-36/h3-20,37-38,47-48,51-52H,1-2H3,(H,43,53)(H,44,54)/b45-33+,46-34+
InChIKey
UKCSJHCKSPCKAU-NCOOAAOESA-N
Compound name
N-[(E)-[2-hydroxy-2-[4-[(2E)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

908.16425 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.17153 236.2
[M+Na]+ 931.15347 247.3
[M-H]- 907.15697 241.4
[M+NH4]+ 926.19807 244.5
[M+K]+ 947.12741 234.3
[M+H-H2O]+ 891.16151 221.5
[M+HCOO]- 953.16245 245.8
[M+CH3COO]- 967.17810 249.0
[M+Na-2H]- 929.13892 274.5
[M]+ 908.16370 304.9
[M]- 908.16480 304.9
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.