CID 9588722

139207-47-9

Structural Information

Molecular Formula
C29H28N4O4S2
SMILES
CC1=CC=CC=C1NCN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)N/N=C(\C)/C4=CC=C(C=C4)OC)/SC2=S
InChI
InChI=1S/C29H28N4O4S2/c1-19-6-4-5-7-25(19)30-18-33-28(35)26(39-29(33)38)16-21-8-12-24(13-9-21)37-17-27(34)32-31-20(2)22-10-14-23(36-3)15-11-22/h4-16,30H,17-18H2,1-3H3,(H,32,34)/b26-16+,31-20+
InChIKey
RWCYKMIYBMRIGV-DADBCBFDSA-N
Compound name
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[4-[(E)-[3-[(2-methylanilino)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

560.1552 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.16248 234.0
[M+Na]+ 583.14442 237.6
[M-H]- 559.14792 245.1
[M+NH4]+ 578.18902 238.6
[M+K]+ 599.11836 229.7
[M+H-H2O]+ 543.15246 223.5
[M+HCOO]- 605.15340 246.1
[M+CH3COO]- 619.16905 257.4
[M+Na-2H]- 581.12987 229.9
[M]+ 560.15465 237.5
[M]- 560.15575 237.5
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.