PubChemLite - M1069 (C21H26N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=NC=C(C2=C1N=C(S2)NC(=O)N3CC[C@]4(C3)CCCOC4)C5=CCOCC5

InChI

InChI=1S/C21H26N4O4S/c1-27-18-16-17(15(11-22-18)14-3-9-28-10-4-14)30-19(23-16)24-20(26)25-7-6-21(12-25)5-2-8-29-13-21/h3,11H,2,4-10,12-13H2,1H3,(H,23,24,26)/t21-/m0/s1

InChIKey

CSSAKLQGJYJMNW-NRFANRHFSA-N

Compound name

(5S)-N-[7-(3,6-dihydro-2H-pyran-4-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxamide

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]+	431.17476	195.9
[M+Na]+	453.15670	201.4
[M-H]-	429.16020	205.5
[M+NH4]+	448.20130	205.6
[M+K]+	469.13064	199.8
[M+H-H2O]+	413.16474	187.6
[M+HCOO]-	475.16568	204.6
[M+CH3COO]-	489.18133	204.1
[M+Na-2H]-	451.14215	194.7
[M]+	430.16693	195.7
[M]-	430.16803	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17476

195.9

[M+Na]+

453.15670

201.4

[M-H]-

429.16020

205.5

[M+NH4]+

448.20130

205.6

[M+K]+

469.13064

199.8

[M+H-H2O]+

413.16474

187.6

[M+HCOO]-

475.16568

204.6

[M+CH3COO]-

489.18133

204.1

[M+Na-2H]-

451.14215

194.7

[M]+

430.16693

195.7

[M]-

430.16803

195.7

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

M1069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe