PubChemLite - Shermilamine b (C21H18N4O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2

InChI

InChI=1S/C21H18N4O2S/c1-11(26)22-8-7-14-18-17-13(12-4-2-3-5-15(12)24-18)6-9-23-19(17)20-21(14)28-10-16(27)25-20/h2-6,9,24H,7-8,10H2,1H3,(H,22,26)(H,25,27)

InChIKey

IHFPKDUIXNIBMM-UHFFFAOYSA-N

Compound name

N-[2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethyl]acetamide

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]+	391.12233	184.9
[M+Na]+	413.10427	191.8
[M-H]-	389.10777	183.4
[M+NH4]+	408.14887	195.1
[M+K]+	429.07821	183.5
[M+H-H2O]+	373.11231	175.9
[M+HCOO]-	435.11325	188.9
[M+CH3COO]-	449.12890	191.4
[M+Na-2H]-	411.08972	191.1
[M]+	390.11450	184.2
[M]-	390.11560	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.12233

184.9

[M+Na]+

413.10427

191.8

[M-H]-

389.10777

183.4

[M+NH4]+

408.14887

195.1

[M+K]+

429.07821

183.5

[M+H-H2O]+

373.11231

175.9

[M+HCOO]-

435.11325

188.9

[M+CH3COO]-

449.12890

191.4

[M+Na-2H]-

411.08972

191.1

[M]+

390.11450

184.2

[M]-

390.11560

184.2

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

Shermilamine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe