CID 9579059

Nsc683764

Structural Information

Molecular Formula
C25H28N4O13S
SMILES
CC(=O)N(/N=C/C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S(=O)(=O)C1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)N2
InChI
InChI=1S/C25H28N4O13S/c1-13(30)29(43(37,38)19-8-6-18(7-9-19)10-20-24(35)28-25(36)27-20)26-11-21(40-15(3)32)23(42-17(5)34)22(41-16(4)33)12-39-14(2)31/h6-11,21-23H,12H2,1-5H3,(H2,27,28,35,36)/b20-10-,26-11+
InChIKey
PTKZKUXFGJMTHX-QIJBAEMQSA-N
Compound name
[(5E)-5-[acetyl-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]sulfonylhydrazinylidene]-2,3,4-triacetyloxypentyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1373 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.14458 236.7
[M+Na]+ 647.12652 254.4
[M-H]- 623.13002 254.1
[M+NH4]+ 642.17112 259.9
[M+K]+ 663.10046 243.4
[M+H-H2O]+ 607.13456 243.1
[M+HCOO]- 669.13550 243.1
[M+CH3COO]- 683.15115 261.8
[M+Na-2H]- 645.11197 233.7
[M]+ 624.13675 239.5
[M]- 624.13785 239.5
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.