CID 483010

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

Structural Information

Molecular Formula
C37H32N6O11S2
SMILES
CC1=C(C=C(C=C1)CO)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)CO)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H32N6O11S2/c1-19-3-5-21(17-44)11-29(19)40-42-33-31(55(49,50)51)15-23-13-25(7-9-27(23)35(33)46)38-37(48)39-26-8-10-28-24(14-26)16-32(56(52,53)54)34(36(28)47)43-41-30-12-22(18-45)6-4-20(30)2/h3-16,44-47H,17-18H2,1-2H3,(H2,38,39,48)(H,49,50,51)(H,52,53,54)
InChIKey
ZDDOBVFBVZGXFL-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[[5-(hydroxymethyl)-2-methylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[[5-(hydroxymethyl)-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

800.15704 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.16432 277.5
[M+Na]+ 823.14626 290.1
[M-H]- 799.14976 281.1
[M+NH4]+ 818.19086 284.1
[M+K]+ 839.12020 278.9
[M+H-H2O]+ 783.15430 261.9
[M+HCOO]- 845.15524 284.7
[M+CH3COO]- 859.17089 287.3
[M+Na-2H]- 821.13171 305.4
[M]+ 800.15649 319.7
[M]- 800.15759 319.7
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

patents stripe