CID 169351

31701-23-2

Structural Information

Molecular Formula
C30H36N3O3S
SMILES
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CNS(=O)(=O)C4=CC=CC5=C4C=CC(=C5O)[N+]#N)C
InChI
InChI=1S/C30H35N3O3S/c1-19(2)20-9-12-24-21(17-20)10-14-27-29(3,15-6-16-30(24,27)4)18-32-37(35,36)26-8-5-7-23-22(26)11-13-25(33-31)28(23)34/h5,7-9,11-13,17,19,27,32H,6,10,14-16,18H2,1-4H3/p+1
InChIKey
BTFYPVCINZKBAG-UHFFFAOYSA-O
Compound name
5-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylsulfamoyl]-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.24774 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.25502 214.1
[M+Na]+ 541.23696 226.3
[M+NH4]+ 536.28156 221.6
[M+K]+ 557.21090 211.4
[M-H]- 517.24046 213.5
[M+Na-2H]- 539.22241 219.9
[M]+ 518.24719 216.0
[M]- 518.24829 216.0
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.