PubChemLite - Nsc700498 (C26H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1C3=CC=C(C=C3)[N+](=O)[O-])CC(CN4C2(C(C4=O)OC5=CC=CC=C5)SC)(C)C

InChI

InChI=1S/C26H27N3O4S/c1-17-14-21-22(28(17)18-10-12-19(13-11-18)29(31)32)15-25(2,3)16-27-24(30)23(26(21,27)34-4)33-20-8-6-5-7-9-20/h5-14,23H,15-16H2,1-4H3

InChIKey

JOQMPQQBTPGPFD-UHFFFAOYSA-N

Compound name

7,7,11-trimethyl-2-methylsulfanyl-10-(4-nitrophenyl)-3-phenoxy-5,10-diazatricyclo[7.3.0.02,5]dodeca-1(9),11-dien-4-one

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]+	478.17952	219.8
[M+Na]+	500.16146	223.7
[M-H]-	476.16496	228.7
[M+NH4]+	495.20606	225.0
[M+K]+	516.13540	220.2
[M+H-H2O]+	460.16950	209.9
[M+HCOO]-	522.17044	229.7
[M+CH3COO]-	536.18609	232.9
[M+Na-2H]-	498.14691	219.9
[M]+	477.17169	227.7
[M]-	477.17279	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17952

219.8

[M+Na]+

500.16146

223.7

[M-H]-

476.16496

228.7

[M+NH4]+

495.20606

225.0

[M+K]+

516.13540

220.2

[M+H-H2O]+

460.16950

209.9

[M+HCOO]-

522.17044

229.7

[M+CH3COO]-

536.18609

232.9

[M+Na-2H]-

498.14691

219.9

[M]+

477.17169

227.7

[M]-

477.17279

227.7

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

Nsc700498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe