CID 6375858

Nsc59228

Structural Information

Molecular Formula
C24H30N4O8S3
SMILES
C/C(=N/NC(=O)CCSCCC(=O)N/N=C(\C1=CC=C(C=C1)OS(=O)(=O)C)/C)/C2=CC=C(C=C2)OS(=O)(=O)C
InChI
InChI=1S/C24H30N4O8S3/c1-17(19-5-9-21(10-6-19)35-38(3,31)32)25-27-23(29)13-15-37-16-14-24(30)28-26-18(2)20-7-11-22(12-8-20)36-39(4,33)34/h5-12H,13-16H2,1-4H3,(H,27,29)(H,28,30)/b25-17-,26-18-
InChIKey
YOLSEWABMAWJIY-MFYXSQMNSA-N
Compound name
[4-[(Z)-C-methyl-N-[3-[3-[(2Z)-2-[1-(4-methylsulfonyloxyphenyl)ethylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanoylamino]carbonimidoyl]phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.12256 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.12984 237.5
[M+Na]+ 621.11178 235.8
[M-H]- 597.11528 241.5
[M+NH4]+ 616.15638 238.6
[M+K]+ 637.08572 230.3
[M+H-H2O]+ 581.11982 226.4
[M+HCOO]- 643.12076 243.4
[M+CH3COO]- 657.13641 261.2
[M+Na-2H]- 619.09723 241.7
[M]+ 598.12201 243.7
[M]- 598.12311 243.7
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.