CID 25263049

68134-21-4

Structural Information

Molecular Formula
C41H31N9O15S3
SMILES
COC1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)NC5=CC(=C(C=C5)N=NC6=CC=C(C=C6)NC7=C(C=C(C=C7)[N+](=O)[O-])S(=O)(=O)O)O)O)O
InChI
InChI=1S/C41H31N9O15S3/c1-65-29-11-6-25(7-12-29)45-49-40-38(68(62,63)64)17-22-16-30(66(56,57)58)21-34(39(22)41(40)53)48-47-32-14-9-27(19-36(32)52)42-26-8-13-31(35(51)18-26)46-44-24-4-2-23(3-5-24)43-33-15-10-28(50(54)55)20-37(33)67(59,60)61/h2-21,42-43,51-53H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
WVYRTPCJHQJQPP-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[2-hydroxy-4-[3-hydroxy-4-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]anilino]phenyl]diazenyl]-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

985.11017 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.11745 278.6
[M+Na]+ 1008.0994 286.4
[M+NH4]+ 1003.1440 285.3
[M+K]+ 1024.0733 283.2
[M-H]- 984.10289 280.5
[M+Na-2H]- 1006.0848 308.4
[M]+ 985.10962 284.1
[M]- 985.11072 284.1
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

patents stripe