CID 135853721

80156-94-1

Structural Information

Molecular Formula
C33H27ClN10O19S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC=C(C=C6)S(=O)(=O)O)N)O
InChI
InChI=1S/C33H27ClN10O19S6/c34-31-38-32(36-18-2-1-3-21(14-18)64(46,47)11-10-63-69(60,61)62)40-33(39-31)37-19-6-9-23(66(51,52)53)22(15-19)42-44-29-25(68(57,58)59)13-16-12-24(67(54,55)56)28(27(35)26(16)30(29)45)43-41-17-4-7-20(8-5-17)65(48,49)50/h1-9,12-15,45H,10-11,35H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,36,37,38,39,40)
InChIKey
XRJIAXZCRPZEDL-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1093.9467 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.9540 256.3
[M+Na]+ 1116.9359 265.1
[M+NH4]+ 1111.9805 262.4
[M+K]+ 1132.9099 263.5
[M-H]- 1092.9394 258.1
[M+Na-2H]- 1114.9214 283.9
[M]+ 1093.9462 261.0
[M]- 1093.9472 261.0
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