CID 459744

Ammonia; 3-[(cyclohexylamino)-hydroxy-methyl-oxo-[?]yl]benzenesulfonic acid

Structural Information

Molecular Formula
C29H26N2O5S
SMILES
CN1C2=C3C(=C(C=C2)NC4CCCCC4)C(=O)C5=CC=CC=C5C3=C(C1=O)C6=CC(=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C29H26N2O5S/c1-31-23-15-14-22(30-18-9-3-2-4-10-18)26-27(23)25(20-12-5-6-13-21(20)28(26)32)24(29(31)33)17-8-7-11-19(16-17)37(34,35)36/h5-8,11-16,18,30H,2-4,9-10H2,1H3,(H,34,35,36)
InChIKey
IWLFMWLPCOLGRD-UHFFFAOYSA-N
Compound name
3-[10-(cyclohexylamino)-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-16-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.15625 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.16353 220.0
[M+Na]+ 537.14547 225.9
[M-H]- 513.14897 227.3
[M+NH4]+ 532.19007 226.4
[M+K]+ 553.11941 219.5
[M+H-H2O]+ 497.15351 208.7
[M+HCOO]- 559.15445 226.3
[M+CH3COO]- 573.17010 225.7
[M+Na-2H]- 535.13092 223.8
[M]+ 514.15570 220.8
[M]- 514.15680 220.8
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.