CID 173394

75268-69-8

Structural Information

Molecular Formula
C37H32N6O21S6
SMILES
CC1=CC(=C(C=C1N=NC2=C3C=C(C(=CC3=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC)NC(=O)NC4=C(C=C(C(=C4)C)N=NC5=C6C=C(C(=CC6=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C37H32N6O21S6/c1-17-5-29(31(63-3)15-25(17)40-42-27-11-21(65(45,46)47)7-19-9-33(67(51,52)53)35(13-23(19)27)69(57,58)59)38-37(44)39-30-6-18(2)26(16-32(30)64-4)41-43-28-12-22(66(48,49)50)8-20-10-34(68(54,55)56)36(14-24(20)28)70(60,61)62/h5-16H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
RUMAUAYFONINEE-UHFFFAOYSA-N
Compound name
8-[[5-methoxy-4-[[2-methoxy-5-methyl-4-[(3,6,7-trisulfonaphthalen-1-yl)diazenyl]phenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-2,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1087.9945 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.0018 271.0
[M+Na]+ 1110.9837 279.1
[M+NH4]+ 1106.0283 276.6
[M+K]+ 1126.9577 277.5
[M-H]- 1086.9872 272.4
[M+Na-2H]- 1108.9692 299.3
[M]+ 1087.9940 275.3
[M]- 1087.9950 275.3
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.