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 243.6
[M+Na]+ 761.02882 250.6
[M+NH4]+ 756.07342 248.0
[M+K]+ 777.00276 249.1
[M-H]- 737.03232 242.5
[M+Na-2H]- 759.01427 267.9
[M]+ 738.03905 246.2
[M]- 738.04015 246.2
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.