CID 173394

Dtxsid30890355

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 284.5
[M+Na]+ 1110.9837 299.3
[M-H]- 1086.9872 292.5
[M+NH4]+ 1106.0283 292.5
[M+K]+ 1126.9577 284.6
[M+H-H2O]+ 1070.9918 276.4
[M+HCOO]- 1132.9927 292.9
[M+CH3COO]- 1147.0084 294.8
[M+Na-2H]- 1108.9692 308.9
[M]+ 1087.9940 324.3
[M]- 1087.9950 324.3
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.