CID 482972

Schembl18134576

Structural Information

Molecular Formula
C21H16N2O6S
SMILES
C1=CC2=C(C=CC(=C2)NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)C(=C1)O
InChI
InChI=1S/C21H16N2O6S/c24-19-3-1-2-12-8-14(4-6-17(12)19)22-21(26)23-15-5-7-18-13(9-15)10-16(11-20(18)25)30(27,28)29/h1-11,24-25H,(H2,22,23,26)(H,27,28,29)
InChIKey
FWMQHHFDEKEUMN-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(5-hydroxynaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

424.0729 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08018 191.4
[M+Na]+ 447.06212 199.0
[M-H]- 423.06562 196.4
[M+NH4]+ 442.10672 200.8
[M+K]+ 463.03606 193.7
[M+H-H2O]+ 407.07016 183.5
[M+HCOO]- 469.07110 205.3
[M+CH3COO]- 483.08675 223.2
[M+Na-2H]- 445.04757 199.1
[M]+ 424.07235 194.6
[M]- 424.07345 194.6
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