CID 9588720

139207-45-7

Structural Information

Molecular Formula
C30H30N4O5S2
SMILES
CCC1=CC=CC=C1NCN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)N/N=C/C4=CC(=C(C=C4)OC)OC)/SC2=S
InChI
InChI=1S/C30H30N4O5S2/c1-4-22-7-5-6-8-24(22)31-19-34-29(36)27(41-30(34)40)16-20-9-12-23(13-10-20)39-18-28(35)33-32-17-21-11-14-25(37-2)26(15-21)38-3/h5-17,31H,4,18-19H2,1-3H3,(H,33,35)/b27-16+,32-17+
InChIKey
PMGWXBNAPUSTNX-UTPQEOGGSA-N
Compound name
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[(E)-[3-[(2-ethylanilino)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.1658 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.17308 240.6
[M+Na]+ 613.15502 244.3
[M-H]- 589.15852 251.7
[M+NH4]+ 608.19962 244.1
[M+K]+ 629.12896 236.5
[M+H-H2O]+ 573.16306 229.7
[M+HCOO]- 635.16400 253.5
[M+CH3COO]- 649.17965 262.8
[M+Na-2H]- 611.14047 236.8
[M]+ 590.16525 246.5
[M]- 590.16635 246.5
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.