CID 414381

Nsc58056

Structural Information

Molecular Formula
C38H28N6O12S3
SMILES
CC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N6O12S3/c1-20-2-6-25(7-3-20)41-43-34-32(58(51,52)53)18-23-15-26(9-12-30(23)36(34)45)39-38(47)40-27-10-13-31-24(16-27)19-33(59(54,55)56)35(37(31)46)44-42-28-8-4-22-17-29(57(48,49)50)11-5-21(22)14-28/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
FTXPLJAEYOPRHU-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.0927 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.09998 282.1
[M+Na]+ 879.08192 296.0
[M-H]- 855.08542 287.0
[M+NH4]+ 874.12652 289.5
[M+K]+ 895.05586 283.8
[M+H-H2O]+ 839.08996 267.5
[M+HCOO]- 901.09090 290.0
[M+CH3COO]- 915.10655 292.3
[M+Na-2H]- 877.06737 307.3
[M]+ 856.09215 328.0
[M]- 856.09325 328.0
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.