CID 390613

Nsc688141

Structural Information

Molecular Formula
C37H36N8O12S6
SMILES
CN(C)C1=CC(=NC(=C1)CN(CCSS(=O)C2=CC=CC=C2[N+](=O)[O-])S(=O)C3=CC=CC=C3[N+](=O)[O-])CN(CCSS(=O)C4=CC=CC=C4[N+](=O)[O-])S(=O)C5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C37H36N8O12S6/c1-39(2)29-23-27(25-40(60(54)34-15-7-3-11-30(34)42(46)47)19-21-58-62(56)36-17-9-5-13-32(36)44(50)51)38-28(24-29)26-41(61(55)35-16-8-4-12-31(35)43(48)49)20-22-59-63(57)37-18-10-6-14-33(37)45(52)53/h3-18,23-24H,19-22,25-26H2,1-2H3
InChIKey
MTFWKZJKGWHRAR-UHFFFAOYSA-N
Compound name
N-[[4-(dimethylamino)-6-[[(2-nitrophenyl)sulfinyl-[2-(2-nitrophenyl)sulfinylsulfanylethyl]amino]methyl]pyridin-2-yl]methyl]-2-nitro-N-[2-(2-nitrophenyl)sulfinylsulfanylethyl]benzenesulfinamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

976.0777 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.08498 229.0
[M+Na]+ 999.06692 240.9
[M-H]- 975.07042 241.1
[M+NH4]+ 994.11152 240.6
[M+K]+ 1015.0409 232.7
[M+H-H2O]+ 959.07496 225.4
[M+HCOO]- 1021.0759 242.0
[M+CH3COO]- 1035.0916 276.2
[M+Na-2H]- 997.05237 278.2
[M]+ 976.07715 308.9
[M]- 976.07825 308.9
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.