CID 73020

P88mhx94yg

Structural Information

Molecular Formula
C31H22N4O12S3
SMILES
C1=CC2=C(C=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC6=C(C=C5)C=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C31H22N4O12S3/c36-27-15-24(49(42,43)44)13-18-10-20(4-7-25(18)27)32-31(38)33-21-5-8-26-19(11-21)14-28(50(45,46)47)29(30(26)37)35-34-22-3-1-17-12-23(48(39,40)41)6-2-16(17)9-22/h1-15,36-37H,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
HIVSSNOQZTVJKW-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.0396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.04688 255.8
[M+Na]+ 761.02882 269.1
[M-H]- 737.03232 259.2
[M+NH4]+ 756.07342 262.5
[M+K]+ 777.00276 257.1
[M+H-H2O]+ 721.03686 242.0
[M+HCOO]- 783.03780 263.7
[M+CH3COO]- 797.05345 266.8
[M+Na-2H]- 759.01427 277.4
[M]+ 738.03905 295.7
[M]- 738.04015 295.7
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

No patent data available for this compound.