CID 483015

4-hydroxy-7-[[5-hydroxy-6-[(e)-[4-(phosphonomethyl)phenyl]azo]-7-sulfo-2-naphthyl]carbamoylamino]-3-[(e)-[4-(phosphonomethyl)phenyl]azo]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C35H30N6O15P2S2
SMILES
C1=CC(=CC=C1CP(=O)(O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)CP(=O)(O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H30N6O15P2S2/c42-33-27-11-9-25(13-21(27)15-29(59(51,52)53)31(33)40-38-23-5-1-19(2-6-23)17-57(45,46)47)36-35(44)37-26-10-12-28-22(14-26)16-30(60(54,55)56)32(34(28)43)41-39-24-7-3-20(4-8-24)18-58(48,49)50/h1-16,42-43H,17-18H2,(H2,36,37,44)(H2,45,46,47)(H2,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
WLGNFCWKSCIBJQ-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[[4-(phosphonomethyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[[4-(phosphonomethyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

900.0686 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.07588 283.9
[M+Na]+ 923.05782 296.4
[M-H]- 899.06132 290.2
[M+NH4]+ 918.10242 290.3
[M+K]+ 939.03176 284.8
[M+H-H2O]+ 883.06586 267.7
[M+HCOO]- 945.06680 290.8
[M+CH3COO]- 959.08245 293.3
[M+Na-2H]- 921.04327 307.8
[M]+ 900.06805 315.3
[M]- 900.06915 315.3
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