CID 411563

Nsc34928

Structural Information

Molecular Formula
C33H30N4O15S4
SMILES
CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC(=O)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H30N4O15S4/c1-19(38)34-25-11-7-21(29(15-25)53(41,42)43)3-5-23-9-13-27(17-31(23)55(47,48)49)36-33(40)37-28-14-10-24(32(18-28)56(50,51)52)6-4-22-8-12-26(35-20(2)39)16-30(22)54(44,45)46/h3-18H,1-2H3,(H,34,38)(H,35,39)(H2,36,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
MUEXBLMMJSPLNW-UHFFFAOYSA-N
Compound name
5-acetamido-2-[2-[4-[[4-[2-(4-acetamido-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.059 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.06628 253.8
[M+Na]+ 873.04822 266.4
[M-H]- 849.05172 260.0
[M+NH4]+ 868.09282 260.7
[M+K]+ 889.02216 252.3
[M+H-H2O]+ 833.05626 239.9
[M+HCOO]- 895.05720 261.9
[M+CH3COO]- 909.07285 264.9
[M+Na-2H]- 871.03367 279.6
[M]+ 850.05845 292.9
[M]- 850.05955 292.9
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.