CID 135718391

Dtxsid60904313

Structural Information

Molecular Formula
C28H29N5O21S6
SMILES
COC1=CC(=C(C=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)N)O)OC)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C28H29N5O21S6/c1-51-19-14-21(56(37,38)10-8-54-60(48,49)50)20(52-2)13-18(19)31-33-27-23(58(42,43)44)12-15-11-22(57(39,40)41)26(25(29)24(15)28(27)34)32-30-16-3-5-17(6-4-16)55(35,36)9-7-53-59(45,46)47/h3-6,11-14,34H,7-10,29H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
RDZHWLXAYXSNHT-UHFFFAOYSA-N
Compound name
5-amino-3-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

962.96796 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.97524 254.5
[M+Na]+ 985.95718 267.7
[M-H]- 961.96068 259.9
[M+NH4]+ 981.00178 261.3
[M+K]+ 1001.9311 254.0
[M+H-H2O]+ 945.96522 247.2
[M+HCOO]- 1007.9662 262.4
[M+CH3COO]- 1021.9818 265.1
[M+Na-2H]- 983.94263 277.2
[M]+ 962.96741 286.8
[M]- 962.96851 286.8
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