CID 135571016

6417-35-2

Structural Information

Molecular Formula
C31H30N4O9S2
SMILES
CC(=O)N(C1CCCCC1)C2=CC=C(C=C2)N=NC3=C(C4=C(C=CC(=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C31H30N4O9S2/c1-19(36)35(22-10-6-3-7-11-22)23-14-12-21(13-15-23)33-34-29-27(46(42,43)44)18-24-26(45(39,40)41)17-16-25(28(24)30(29)37)32-31(38)20-8-4-2-5-9-20/h2,4-5,8-9,12-18,22,37H,3,6-7,10-11H2,1H3,(H,32,38)(H,39,40,41)(H,42,43,44)
InChIKey
XMTOAMRUUSBALQ-UHFFFAOYSA-N
Compound name
6-[[4-[acetyl(cyclohexyl)amino]phenyl]diazenyl]-4-benzamido-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.14545 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.15273 239.7
[M+Na]+ 689.13467 238.0
[M-H]- 665.13817 248.7
[M+NH4]+ 684.17927 237.3
[M+K]+ 705.10861 236.6
[M+H-H2O]+ 649.14271 229.1
[M+HCOO]- 711.14365 246.0
[M+CH3COO]- 725.15930 275.2
[M+Na-2H]- 687.12012 247.5
[M]+ 666.14490 241.2
[M]- 666.14600 241.2
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

No patent data available for this compound.