CID 79632

25188-53-8

Structural Information

Molecular Formula
C32H29N5O8S2
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)O)N=NC2=CC(=C(C=C2C)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O)OC)C
InChI
InChI=1S/C32H29N5O8S2/c1-18-12-20(3)30(28(13-18)46(39,40)41)36-34-25-17-27(45-4)26(14-19(25)2)35-37-31-29(47(42,43)44)16-21-15-23(10-11-24(21)32(31)38)33-22-8-6-5-7-9-22/h5-17,33,38H,1-4H3,(H,39,40,41)(H,42,43,44)
InChIKey
XRCOXKGRXOPBFA-UHFFFAOYSA-N
Compound name
7-anilino-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2917
Patents

675.14575 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.15303 253.3
[M+Na]+ 698.13497 264.1
[M+NH4]+ 693.17957 255.6
[M+K]+ 714.10891 255.4
[M-H]- 674.13847 260.9
[M+Na-2H]- 696.12042 262.8
[M]+ 675.14520 257.7
[M]- 675.14630 257.7
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

patents stripe