CID 25263049

Dtxsid30887189

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 293.1
[M+Na]+ 1008.0994 306.4
[M-H]- 984.10289 300.8
[M+NH4]+ 1003.1440 301.8
[M+K]+ 1024.0733 296.3
[M+H-H2O]+ 968.10743 279.2
[M+HCOO]- 1030.1084 301.8
[M+CH3COO]- 1044.1240 303.7
[M+Na-2H]- 1006.0848 332.0
[M]+ 985.10962 349.2
[M]- 985.11072 349.2
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