PubChemLite - Einecs 250-768-8 (C30H36N3O3S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	519.25502	237.3
[M+Na]+	541.23696	245.3
[M-H]-	517.24046	242.6
[M+NH4]+	536.28156	247.9
[M+K]+	557.21090	229.7
[M+H-H2O]+	501.24500	224.7
[M+HCOO]-	563.24594	241.3
[M+CH3COO]-	577.26159	249.4
[M+Na-2H]-	539.22241	241.9
[M]+	518.24719	231.5
[M]-	518.24829	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.25502

237.3

[M+Na]+

541.23696

245.3

[M-H]-

517.24046

242.6

[M+NH4]+

536.28156

247.9

[M+K]+

557.21090

229.7

[M+H-H2O]+

501.24500

224.7

[M+HCOO]-

563.24594

241.3

[M+CH3COO]-

577.26159

249.4

[M+Na-2H]-

539.22241

241.9

[M]+

518.24719

231.5

[M]-

518.24829

231.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 250-768-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe