PubChemLite - Nsc675798 (C27H31N3O3S)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)NC3=NC(=CS3)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H31N3O3S/c1-3-30(4-2)20-6-5-19-10-21(25(32)33-22(19)11-20)24(31)29-26-28-23(15-34-26)27-12-16-7-17(13-27)9-18(8-16)14-27/h5-6,10-11,15-18H,3-4,7-9,12-14H2,1-2H3,(H,28,29,31)

InChIKey

YBOKTWPVPPMHFT-UHFFFAOYSA-N

Compound name

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-7-(diethylamino)-2-oxochromene-3-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]+	478.21590	198.4
[M+Na]+	500.19784	199.6
[M-H]-	476.20134	200.1
[M+NH4]+	495.24244	213.1
[M+K]+	516.17178	197.4
[M+H-H2O]+	460.20588	188.8
[M+HCOO]-	522.20682	200.7
[M+CH3COO]-	536.22247	203.8
[M+Na-2H]-	498.18329	206.0
[M]+	477.20807	205.9
[M]-	477.20917	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.21590

198.4

[M+Na]+

500.19784

199.6

[M-H]-

476.20134

200.1

[M+NH4]+

495.24244

213.1

[M+K]+

516.17178

197.4

[M+H-H2O]+

460.20588

188.8

[M+HCOO]-

522.20682

200.7

[M+CH3COO]-

536.22247

203.8

[M+Na-2H]-

498.18329

206.0

[M]+

477.20807

205.9

[M]-

477.20917

205.9

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

Nsc675798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe