CID 44146214

75268-70-1

Structural Information

Molecular Formula
C32H29N5O6S2
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)O)N=NC2=CC(=C(C=C2C)N=NC3=C(C=C4C=C(C=CC4=C3)NC5=CC=CC=C5)S(=O)(=O)O)C)C
InChI
InChI=1S/C32H29N5O6S2/c1-19-12-22(4)32(31(13-19)45(41,42)43)37-35-28-15-20(2)27(14-21(28)3)34-36-29-17-23-10-11-26(33-25-8-6-5-7-9-25)16-24(23)18-30(29)44(38,39)40/h5-18,33H,1-4H3,(H,38,39,40)(H,41,42,43)
InChIKey
DTVMOAMNAPSSEO-UHFFFAOYSA-N
Compound name
7-anilino-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.15594 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.16322 251.6
[M+Na]+ 666.14516 256.9
[M-H]- 642.14866 265.4
[M+NH4]+ 661.18976 252.8
[M+K]+ 682.11910 251.7
[M+H-H2O]+ 626.15320 238.6
[M+HCOO]- 688.15414 266.9
[M+CH3COO]- 702.16979 280.7
[M+Na-2H]- 664.13061 259.6
[M]+ 643.15539 258.6
[M]- 643.15649 258.6
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

No patent data available for this compound.