PubChemLite - 155306-71-1 (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]+	431.17878	201.9
[M+Na]+	453.16072	219.6
[M+NH4]+	448.20532	215.0
[M+K]+	469.13466	205.6
[M-H]-	429.16422	209.1
[M+Na-2H]-	451.14617	209.3
[M]+	430.17095	207.8
[M]-	430.17205	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17878

201.9

[M+Na]+

453.16072

219.6

[M+NH4]+

448.20532

215.0

[M+K]+

469.13466

205.6

[M-H]-

429.16422

209.1

[M+Na-2H]-

451.14617

209.3

[M]+

430.17095

207.8

[M]-

430.17205

207.8

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

155306-71-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe