CID 136086376

72175-19-0

Structural Information

Molecular Formula
C29H29N3O9S2
SMILES
CCC(C)(C)C1=CC=C(C=C1)OC2=CC=CC=C2N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O
InChI
InChI=1S/C29H29N3O9S2/c1-5-29(3,4)19-10-12-20(13-11-19)41-24-9-7-6-8-22(24)31-32-27-25(43(38,39)40)15-18-14-21(42(35,36)37)16-23(30-17(2)33)26(18)28(27)34/h6-16,34H,5H2,1-4H3,(H,30,33)(H,35,36,37)(H,38,39,40)
InChIKey
WGQWGXJNAKRYDU-UHFFFAOYSA-N
Compound name
5-acetamido-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

627.1345 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.14178 240.7
[M+Na]+ 650.12372 243.0
[M-H]- 626.12722 247.6
[M+NH4]+ 645.16832 240.8
[M+K]+ 666.09766 240.1
[M+H-H2O]+ 610.13176 230.5
[M+HCOO]- 672.13270 248.1
[M+CH3COO]- 686.14835 265.8
[M+Na-2H]- 648.10917 249.0
[M]+ 627.13395 248.0
[M]- 627.13505 248.0
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.