CID 6478638

Chembl2261661

Structural Information

Molecular Formula
C30H26N2O7S
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)NCC4=CC=CC=C4)OC(=O)C
InChI
InChI=1S/C30H26N2O7S/c1-20(33)38-27-16-14-22(18-28(27)39-21(2)34)15-17-30(35)32-26-12-6-11-25-24(26)10-7-13-29(25)40(36,37)31-19-23-8-4-3-5-9-23/h3-18,31H,19H2,1-2H3,(H,32,35)/b17-15+
InChIKey
MDZCEQXYOHTFBT-BMRADRMJSA-N
Compound name
[2-acetyloxy-4-[(E)-3-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]-3-oxoprop-1-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.14606 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.15334 231.6
[M+Na]+ 581.13528 234.3
[M-H]- 557.13878 240.6
[M+NH4]+ 576.17988 235.1
[M+K]+ 597.10922 230.2
[M+H-H2O]+ 541.14332 220.4
[M+HCOO]- 603.14426 245.7
[M+CH3COO]- 617.15991 252.9
[M+Na-2H]- 579.12073 233.2
[M]+ 558.14551 237.1
[M]- 558.14661 237.1
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.