CID 135571033

Ns00049408

Structural Information

Molecular Formula
C36H30N6O13S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NCC6=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H30N6O13S3/c1-19-13-25(56(46,47)48)9-12-28(19)40-42-33-31(58(52,53)54)17-22-15-24(8-11-27(22)35(33)44)39-36(45)38-23-7-10-26-21(14-23)16-30(57(49,50)51)32(34(26)43)41-37-18-20-5-3-4-6-29(20)55-2/h3-17,43-44H,18H2,1-2H3,(H2,38,39,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
MQFVMRKNOJVJBD-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)methyldiazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.1033 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.110576 280.8
[M+Na]+ 873.092518 294.1
[M-H]- 849.096024 285.5
[M+NH4]+ 868.137123 287.8
[M+K]+ 889.066458 281.5
[M+H-H2O]+ 833.100560 266.2
[M+HCOO]- 895.101501 288.4
[M+CH3COO]- 909.117151 290.8
[M+Na-2H]- 871.077966 306.8
[M]+ 850.10275142 324.0
[M]- 850.10384858 324.0
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.