CID 66594

Rhoduline acid

Structural Information

Molecular Formula
C20H15NO8S2
SMILES
C1=CC2=C(C=C(C=C2C=C1NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
InChIKey
BQVLLTHCZQAJNH-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

57
Patents

461.0239 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.03118 197.6
[M+Na]+ 484.01312 205.5
[M-H]- 460.01662 200.4
[M+NH4]+ 479.05772 204.9
[M+K]+ 499.98706 199.7
[M+H-H2O]+ 444.02116 190.8
[M+HCOO]- 506.02210 203.9
[M+CH3COO]- 520.03775 223.5
[M+Na-2H]- 481.99857 207.1
[M]+ 461.02335 202.8
[M]- 461.02445 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe