CID 135571065

63216-97-7

Structural Information

Molecular Formula
C36H30N6O17S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O)OC)OC)S(=O)(=O)O
InChI
InChI=1S/C36H30N6O17S4/c1-16(43)38-26-15-22(61(49,50)51)9-20-13-30(63(55,56)57)34(36(45)32(20)26)42-40-25-7-5-18(11-28(25)59-3)17-4-6-24(27(10-17)58-2)39-41-33-29(62(52,53)54)12-19-8-21(60(46,47)48)14-23(37)31(19)35(33)44/h4-15,44-45H,37H2,1-3H3,(H,38,43)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
BSIGFPOBFJDHGO-UHFFFAOYSA-N
Compound name
3-[[4-[4-[(8-acetamido-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-amino-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.05505 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.06233 266.5
[M+Na]+ 969.04427 274.3
[M+NH4]+ 964.08887 272.1
[M+K]+ 985.01821 272.2
[M-H]- 945.04777 267.2
[M+Na-2H]- 967.02972 295.0
[M]+ 946.05450 270.7
[M]- 946.05560 270.7
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.