CID 177841330

Dtxsid301356099

Structural Information

Molecular Formula
C36H36N7O21S6
SMILES
C1=CC(=C[N+](=C1)CCS(=O)(=O)CCCC(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C4C(=C3O)C=CC(=C4N=NC5=C(C=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C36H35N7O21S6/c37-26-8-7-24-25(33(26)41-39-27-9-6-23(18-30(27)68(55,56)57)66(50,51)16-13-64-70(61,62)63)19-31(69(58,59)60)34(35(24)45)42-40-28-17-22(5-10-29(28)67(52,53)54)38-32(44)4-2-14-65(48,49)15-12-43-11-1-3-21(20-43)36(46)47/h1,3,5-11,17-20H,2,4,12-16H2,(H8-,37,38,39,40,44,45,46,47,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
InChIKey
BCKUOUZRIHYMIC-UHFFFAOYSA-O
Compound name
1-[2-[4-[3-[[6-amino-1-hydroxy-3-sulfo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfoanilino]-4-oxobutyl]sulfonylethyl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1094.0288 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.0361 271.7
[M+Na]+ 1117.0180 285.9
[M-H]- 1093.0215 277.7
[M+NH4]+ 1112.0626 279.5
[M+K]+ 1132.9920 271.4
[M+H-H2O]+ 1077.0261 263.1
[M+HCOO]- 1139.0270 280.1
[M+CH3COO]- 1153.0427 282.3
[M+Na-2H]- 1115.0035 297.4
[M]+ 1094.0283 317.1
[M]- 1094.0293 317.1
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

No patent data available for this compound.