CID 165476

6420-29-7

Structural Information

Molecular Formula
C37H32N6O13S4
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)C)NC(=O)NC4=C(C=C(C(=C4)C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C
InChI
InChI=1S/C37H32N6O13S4/c1-19-13-31(42-40-23-15-27-25(35(17-23)59(51,52)53)7-5-9-33(27)57(45,46)47)21(3)11-29(19)38-37(44)39-30-12-22(4)32(14-20(30)2)43-41-24-16-28-26(36(18-24)60(54,55)56)8-6-10-34(28)58(48,49)50/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
CCLISTUJVYUNSB-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]carbamoylamino]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

896.091 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.09828 280.3
[M+Na]+ 919.08022 295.5
[M-H]- 895.08372 286.6
[M+NH4]+ 914.12482 288.4
[M+K]+ 935.05416 280.8
[M+H-H2O]+ 879.08826 267.8
[M+HCOO]- 941.08920 288.9
[M+CH3COO]- 955.10485 291.2
[M+Na-2H]- 917.06567 306.3
[M]+ 896.09045 326.6
[M]- 896.09155 326.6
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.