CID 5477504

Ns00046993

Structural Information

Molecular Formula
C35H29N5O9S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)C5=CC=C(C=C5)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C35H29N5O9S2/c36-26-11-3-23(4-12-26)33(41)38-28-15-9-25(10-16-28)35(43)40-30-18-8-22(32(20-30)51(47,48)49)2-1-21-7-17-29(19-31(21)50(44,45)46)39-34(42)24-5-13-27(37)14-6-24/h1-20H,36-37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45,46)(H,47,48,49)/b2-1+
InChIKey
MBAYXHSGMOCFTK-OWOJBTEDSA-N
Compound name
5-[(4-aminobenzoyl)amino]-2-[(E)-2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.1407 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.147976 259.7
[M+Na]+ 750.129918 271.6
[M-H]- 726.133424 264.1
[M+NH4]+ 745.174523 266.3
[M+K]+ 766.103858 260.6
[M+H-H2O]+ 710.137960 240.9
[M+HCOO]- 772.138901 267.3
[M+CH3COO]- 786.154551 285.0
[M+Na-2H]- 748.115366 287.7
[M]+ 727.14015142 303.7
[M]- 727.14124858 303.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.