CID 5830167

Nsc658281

Structural Information

Molecular Formula
C32H37N9O5S2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)/C(=N/NC(=S)N)/CC2=NC(=C(C=C2C(=O)OC)C(=O)OC)CC(=NC3=C(C=CC=C3C)C)NNC(=S)N
InChI
InChI=1S/C32H37N9O5S2/c1-16-9-7-10-17(2)26(16)36-25(39-41-32(34)48)15-23-21(30(44)46-6)13-20(29(43)45-5)22(35-23)14-24(38-40-31(33)47)28(42)37-27-18(3)11-8-12-19(27)4/h7-13H,14-15H2,1-6H3,(H,36,39)(H,37,42)(H3,33,40,47)(H3,34,41,48)/b38-24+
InChIKey
ZMTMAUUNSNEEDT-RQXXSLPSSA-N
Compound name
dimethyl 2-[2-(2-carbamothioylhydrazinyl)-2-(2,6-dimethylphenyl)iminoethyl]-6-[(2E)-2-(carbamothioylhydrazinylidene)-3-(2,6-dimethylanilino)-3-oxopropyl]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.2359 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.24318 271.1
[M+Na]+ 714.22512 279.1
[M-H]- 690.22862 273.8
[M+NH4]+ 709.26972 276.7
[M+K]+ 730.19906 270.2
[M+H-H2O]+ 674.23316 253.5
[M+HCOO]- 736.23410 277.2
[M+CH3COO]- 750.24975 298.9
[M+Na-2H]- 712.21057 305.3
[M]+ 691.23535 322.0
[M]- 691.23645 322.0
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.