CID 109742

68212-33-9

Structural Information

Molecular Formula
C30H21N5O9S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)N=NC5=C6C=CC(=CC6=C(C=C5)N)S(=O)(=O)O
InChI
InChI=1S/C30H21N5O9S3/c31-25-10-11-26(21-9-8-18(16-23(21)25)45(36,37)38)34-35-28-13-12-27(19-4-1-2-5-20(19)28)33-32-17-14-24-22(30(15-17)47(42,43)44)6-3-7-29(24)46(39,40)41/h1-16H,31H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
UHEAQMTXGCVESB-UHFFFAOYSA-N
Compound name
3-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.0502 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.05748 245.1
[M+Na]+ 714.03942 249.0
[M-H]- 690.04292 252.7
[M+NH4]+ 709.08402 244.1
[M+K]+ 730.01336 245.0
[M+H-H2O]+ 674.04746 234.7
[M+HCOO]- 736.04840 252.3
[M+CH3COO]- 750.06405 279.5
[M+Na-2H]- 712.02487 275.7
[M]+ 691.04965 251.4
[M]- 691.05075 251.4
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.