CID 135853953

Einecs 279-276-1

Structural Information

Molecular Formula
C33H27ClN8O16S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C(=C(C=C3C=C2)S(=O)(=O)O)N=NC4=C(C=CC(=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C33H27ClN8O16S5/c34-31-38-32(36-20-4-1-5-23(14-20)59(44,45)12-11-58-63(55,56)57)40-33(39-31)37-22-9-10-27(61(49,50)51)26(17-22)41-42-29-28(62(52,53)54)13-18-7-8-21(16-25(18)30(29)43)35-19-3-2-6-24(15-19)60(46,47)48/h1-10,13-17,35,43H,11-12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,36,37,38,39,40)
InChIKey
XNTGGKNQNHJACU-UHFFFAOYSA-N
Compound name
3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

985.9837 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.99098 263.3
[M+Na]+ 1008.9729 278.2
[M-H]- 984.97642 265.7
[M+NH4]+ 1004.0175 269.7
[M+K]+ 1024.9469 261.6
[M+H-H2O]+ 968.98096 251.1
[M+HCOO]- 1030.9819 270.6
[M+CH3COO]- 1044.9976 273.1
[M+Na-2H]- 1006.9584 280.7
[M]+ 985.98315 301.8
[M]- 985.98425 301.8
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

No patent data available for this compound.