PubChemLite - Chembl567536 (C26H33N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1C3C2C(=O)N(C3=O)N4CCCCSC4=NCC5=CC=CC=C5)C(C)C

InChI

InChI=1S/C26H33N3O2S/c1-16(2)19-14-20-17(3)13-21(19)23-22(20)24(30)29(25(23)31)28-11-7-8-12-32-26(28)27-15-18-9-5-4-6-10-18/h4-6,9-10,13,16,19-23H,7-8,11-12,14-15H2,1-3H3

InChIKey

IPROWVHDDFWBFT-UHFFFAOYSA-N

Compound name

4-(2-benzylimino-1,3-thiazepan-3-yl)-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

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]+	452.23662	211.4
[M+Na]+	474.21856	213.5
[M-H]-	450.22206	215.7
[M+NH4]+	469.26316	224.3
[M+K]+	490.19250	210.6
[M+H-H2O]+	434.22660	204.2
[M+HCOO]-	496.22754	213.3
[M+CH3COO]-	510.24319	216.4
[M+Na-2H]-	472.20401	208.9
[M]+	451.22879	210.2
[M]-	451.22989	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.23662

211.4

[M+Na]+

474.21856

213.5

[M-H]-

450.22206

215.7

[M+NH4]+

469.26316

224.3

[M+K]+

490.19250

210.6

[M+H-H2O]+

434.22660

204.2

[M+HCOO]-

496.22754

213.3

[M+CH3COO]-

510.24319

216.4

[M+Na-2H]-

472.20401

208.9

[M]+

451.22879

210.2

[M]-

451.22989

210.2

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

Chembl567536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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