CID 135450581

215785-47-0

Structural Information

Molecular Formula
C39H28N6O13S2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)/C=C/C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H28N6O13S2/c46-33(47)15-5-21-1-7-25(8-2-21)42-44-35-31(59(53,54)55)19-23-17-27(11-13-29(23)37(35)50)40-39(52)41-28-12-14-30-24(18-28)20-32(60(56,57)58)36(38(30)51)45-43-26-9-3-22(4-10-26)6-16-34(48)49/h1-20,50-51H,(H,46,47)(H,48,49)(H2,40,41,52)(H,53,54,55)(H,56,57,58)/b15-5+,16-6+,44-42?,45-43?
InChIKey
LVNSSSMTXXMUNH-LMEUAKGYSA-N
Compound name
(E)-3-[4-[[6-[[6-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

852.1156 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.12288 279.1
[M+Na]+ 875.10482 289.6
[M-H]- 851.10832 283.9
[M+NH4]+ 870.14942 285.3
[M+K]+ 891.07876 278.7
[M+H-H2O]+ 835.11286 261.9
[M+HCOO]- 897.11380 285.8
[M+CH3COO]- 911.12945 288.3
[M+Na-2H]- 873.09027 307.2
[M]+ 852.11505 321.9
[M]- 852.11615 321.9
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

patents stripe