CID 136075755

103580-64-9

Structural Information

Molecular Formula
C43H45N9O9S2
SMILES
CCCCOCC(CNC1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=C5C=C(C(=C(C5=C4N)O)N=NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O)C)C)N)O
InChI
InChI=1S/C43H45N9O9S2/c1-4-5-17-61-24-32(53)23-46-31-13-16-36(33(44)22-31)50-48-34-14-11-27(18-25(34)2)28-12-15-35(26(3)19-28)49-51-41-37(62(55,56)57)20-29-21-38(63(58,59)60)42(43(54)39(29)40(41)45)52-47-30-9-7-6-8-10-30/h6-16,18-22,32,46,53-54H,4-5,17,23-24,44-45H2,1-3H3,(H,55,56,57)(H,58,59,60)
InChIKey
KBAZDNKEZBEQJJ-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[[2-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

895.27814 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.28542 303.2
[M+Na]+ 918.26736 315.4
[M-H]- 894.27086 307.1
[M+NH4]+ 913.31196 309.9
[M+K]+ 934.24130 305.6
[M+H-H2O]+ 878.27540 286.0
[M+HCOO]- 940.27634 309.8
[M+CH3COO]- 954.29199 311.6
[M+Na-2H]- 916.25281 336.7
[M]+ 895.27759 350.3
[M]- 895.27869 350.3
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.