CID 3022428

93804-35-4

Structural Information

Molecular Formula
C27H26N2O8S2
SMILES
CCC(C)(C)C1=CC=C(C=C1)OC2=CC=CC=C2N=NC3=C(C=C4C=C(C=CC4=C3O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H26N2O8S2/c1-4-27(2,3)18-9-11-19(12-10-18)37-23-8-6-5-7-22(23)28-29-25-24(39(34,35)36)16-17-15-20(38(31,32)33)13-14-21(17)26(25)30/h5-16,30H,4H2,1-3H3,(H,31,32,33)(H,34,35,36)
InChIKey
NIDHMNAVSFHPCV-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.11304 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.12032 230.5
[M+Na]+ 593.10226 235.1
[M-H]- 569.10576 238.0
[M+NH4]+ 588.14686 233.5
[M+K]+ 609.07620 230.7
[M+H-H2O]+ 553.11030 220.7
[M+HCOO]- 615.11124 238.7
[M+CH3COO]- 629.12689 251.6
[M+Na-2H]- 591.08771 238.7
[M]+ 570.11249 237.6
[M]- 570.11359 237.6
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.