CID 135479135

Nsc79741

Structural Information

Molecular Formula
C38H27N7O14S4
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=CC7=CC(=CC(=C76)S(=O)(=O)O)S(=O)(=O)O)O)N)O
InChI
InChI=1S/C38H27N7O14S4/c39-34-33-23(18-31(63(57,58)59)37(38(33)47)45-40-24-4-2-1-3-5-24)17-30(62(54,55)56)36(34)44-42-26-13-8-21(9-14-26)20-6-11-25(12-7-20)41-43-35-28(46)15-10-22-16-27(60(48,49)50)19-29(32(22)35)61(51,52)53/h1-19,46-47H,39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
NGXZQFXXAIWYDJ-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[4-[(2-hydroxy-6,8-disulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

933.04987 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.05715 293.1
[M+Na]+ 956.03909 308.4
[M-H]- 932.04259 299.3
[M+NH4]+ 951.08369 301.2
[M+K]+ 972.01303 295.3
[M+H-H2O]+ 916.04713 279.7
[M+HCOO]- 978.04807 301.3
[M+CH3COO]- 992.06372 303.2
[M+Na-2H]- 954.02454 318.3
[M]+ 933.04932 339.8
[M]- 933.05042 339.8
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

patents stripe