C 545t (C26H26N2O2S)

Structural Information

Molecular Formula

SMILES

CC1(CCN2CCC(C3=C4C(=CC1=C32)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)(C)C)C

InChI

InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3

InChIKey

MSDMPJCOOXURQD-UHFFFAOYSA-N

Compound name

5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-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]+	431.178776	201.8
[M+Na]+	453.160718	213.9
[M-H]-	429.164224	209.5
[M+NH4]+	448.205323	218.5
[M+K]+	469.134658	207.6
[M+H-H2O]+	413.168760	191.1
[M+HCOO]-	475.169701	209.5
[M+CH3COO]-	489.185351	211.3
[M+Na-2H]-	451.146166	205.1
[M]+	430.17095142	207.7
[M]-	430.17204858	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.178776

201.8

[M+Na]+

453.160718

213.9

[M-H]-

429.164224

209.5

[M+NH4]+

448.205323

218.5

[M+K]+

469.134658

207.6

[M+H-H2O]+

413.168760

191.1

[M+HCOO]-

475.169701

209.5

[M+CH3COO]-

489.185351

211.3

[M+Na-2H]-

451.146166

205.1

[M]+

430.17095142

207.7

[M]-

430.17204858

207.7

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

C 545t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe