CID 166206

93919-21-2

Structural Information

Molecular Formula
C37H30N6O16S3
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)C(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C37H30N6O16S3/c1-17-8-26(31(59-3)16-25(17)40-42-28-14-22(60(49,50)51)10-20-11-23(61(52,53)54)15-29(44)33(20)28)39-37(48)38-21-5-6-24-19(9-21)13-32(62(55,56)57)34(35(24)45)43-41-27-12-18(36(46)47)4-7-30(27)58-2/h4-16,44-45H,1-3H3,(H,46,47)(H2,38,39,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
MWYLDWDALWYHNN-UHFFFAOYSA-N
Compound name
3-[[1-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

910.088 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.09528 288.3
[M+Na]+ 933.07722 300.9
[M-H]- 909.08072 294.2
[M+NH4]+ 928.12182 295.3
[M+K]+ 949.05116 287.9
[M+H-H2O]+ 893.08526 274.3
[M+HCOO]- 955.08620 295.7
[M+CH3COO]- 969.10185 297.9
[M+Na-2H]- 931.06267 315.7
[M]+ 910.08745 330.4
[M]- 910.08855 330.4
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.