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 288.6
[M+Na]+ 969.04427 302.8
[M-H]- 945.04777 295.0
[M+NH4]+ 964.08887 296.2
[M+K]+ 985.01821 289.0
[M+H-H2O]+ 929.05231 276.9
[M+HCOO]- 991.05325 296.5
[M+CH3COO]- 1005.0689 298.6
[M+Na-2H]- 967.02972 314.7
[M]+ 946.05450 330.7
[M]- 946.05560 330.7
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.