CID 136086304

113060-12-1

Structural Information

Molecular Formula
C32H43N3O12S3
SMILES
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)S(=O)(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O
InChI
InChI=1S/C32H43N3O12S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-47-28-16-15-24(48(38,39)40)20-26(28)34-35-31-29(50(44,45)46)19-23-18-25(49(41,42)43)21-27(33-22(2)36)30(23)32(31)37/h15-16,18-21,37H,3-14,17H2,1-2H3,(H,33,36)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
OHYUWSHDSHLOMK-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[(5-sulfo-2-tetradecoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.20087 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.20815 262.0
[M+Na]+ 780.19009 257.6
[M-H]- 756.19359 260.3
[M+NH4]+ 775.23469 255.4
[M+K]+ 796.16403 252.7
[M+H-H2O]+ 740.19813 251.6
[M+HCOO]- 802.19907 260.9
[M+CH3COO]- 816.21472 283.0
[M+Na-2H]- 778.17554 273.7
[M]+ 757.20032 279.8
[M]- 757.20142 279.8
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.