CID 483002

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

Structural Information

Molecular Formula
C33H22N8O13S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=CC=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H22N8O13S2/c42-31-25-9-7-19(11-17(25)13-27(55(49,50)51)29(31)38-36-21-3-1-5-23(15-21)40(45)46)34-33(44)35-20-8-10-26-18(12-20)14-28(56(52,53)54)30(32(26)43)39-37-22-4-2-6-24(16-22)41(47)48/h1-16,42-43H,(H2,34,35,44)(H,49,50,51)(H,52,53,54)
InChIKey
CLTGLKLQEWSXQR-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(3-nitrophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(3-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

802.07477 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.08205 246.4
[M+Na]+ 825.06399 257.3
[M-H]- 801.06749 254.1
[M+NH4]+ 820.10859 255.6
[M+K]+ 841.03793 250.3
[M+H-H2O]+ 785.07203 234.7
[M+HCOO]- 847.07297 256.7
[M+CH3COO]- 861.08862 285.5
[M+Na-2H]- 823.04944 292.5
[M]+ 802.07422 311.3
[M]- 802.07532 311.3
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