CID 177844797

Dtxsid601380429

Structural Information

Molecular Formula
C43H30N8O17S4
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)[N+](=NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)N=[N+](C6=CC=C(C=C6)N=NC7=CC=C(C=C7)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O
InChI
InChI=1S/C43H30N8O17S4/c52-42-35-20-17-33(21-27(35)22-40(72(66,67)68)41(42)47-46-37-4-2-1-3-36(37)43(53)54)51(56)49-31-10-8-26(39(24-31)71(63,64)65)6-5-25-7-9-30(23-38(25)70(60,61)62)48-50(55)32-15-11-28(12-16-32)44-45-29-13-18-34(19-14-29)69(57,58)59/h1-24,52H,(H,53,54)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
HDMYZEVDSDVSGE-UHFFFAOYSA-N
Compound name
[6-[(2-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-oxido-[4-[2-[4-[[oxido-[4-[(4-sulfophenyl)diazenyl]phenyl]azaniumylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1058.0612 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.0685 268.6
[M+Na]+ 1081.0504 282.5
[M-H]- 1057.0539 279.6
[M+NH4]+ 1076.0950 279.0
[M+K]+ 1097.0244 271.5
[M+H-H2O]+ 1041.0585 257.8
[M+HCOO]- 1103.0594 279.6
[M+CH3COO]- 1117.0751 281.8
[M+Na-2H]- 1079.0359 312.8
[M]+ 1058.0607 334.3
[M]- 1058.0617 334.3
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.