CID 136146360

Einecs 303-568-0

Structural Information

Molecular Formula
C41H32N10O13S3
SMILES
CC1=CC=CC=C1NC2=CC(=C(C=C2)N=NC3=CC=C(C=C3)NC4=C(C=C(C=C4)N=NC5=C(C6=C(C(=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC=C(C=C7)[N+](=O)[O-])N)O)S(=O)(=O)O)O
InChI
InChI=1S/C41H32N10O13S3/c1-22-4-2-3-5-30(22)44-27-12-16-31(33(52)20-27)48-45-25-8-6-24(7-9-25)43-32-17-13-28(21-34(32)65(56,57)58)47-50-40-36(67(62,63)64)19-23-18-35(66(59,60)61)39(38(42)37(23)41(40)53)49-46-26-10-14-29(15-11-26)51(54)55/h2-21,43-44,52-53H,42H2,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
ONSOMHGVAYJRQC-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[4-[4-[[2-hydroxy-4-(2-methylanilino)phenyl]diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.1312 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.13848 293.0
[M+Na]+ 991.12042 306.5
[M-H]- 967.12392 300.6
[M+NH4]+ 986.16502 301.9
[M+K]+ 1007.0944 297.3
[M+H-H2O]+ 951.12846 279.0
[M+HCOO]- 1013.1294 301.9
[M+CH3COO]- 1027.1451 303.7
[M+Na-2H]- 989.10587 333.4
[M]+ 968.13065 351.6
[M]- 968.13175 351.6
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.