CID 135499418

Nsc659629

Structural Information

Molecular Formula
C24H19N5O5S
SMILES
CC1=C(C2=CC=CC=C2N1)/C(=C(\C=N\C(=S)N=NC3=C(NC4=CC=CC=C43)O)/C(=O)C(=O)OC)/O
InChI
InChI=1S/C24H19N5O5S/c1-12-18(13-7-3-5-9-16(13)26-12)20(30)15(21(31)23(33)34-2)11-25-24(35)29-28-19-14-8-4-6-10-17(14)27-22(19)32/h3-11,26-27,30,32H,1-2H3/b20-15-,25-11+,29-28?
InChIKey
SEERPXMQWVKSBM-PYWOKWQDSA-N
Compound name
methyl (Z)-4-hydroxy-3-[(E)-(2-hydroxy-1H-indol-3-yl)iminocarbamothioyliminomethyl]-4-(2-methyl-1H-indol-3-yl)-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.1107 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.11798 214.6
[M+Na]+ 512.09992 220.3
[M-H]- 488.10342 220.8
[M+NH4]+ 507.14452 223.3
[M+K]+ 528.07386 215.8
[M+H-H2O]+ 472.10796 207.3
[M+HCOO]- 534.10890 230.3
[M+CH3COO]- 548.12455 240.3
[M+Na-2H]- 510.08537 213.7
[M]+ 489.11015 220.1
[M]- 489.11125 220.1
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.