PubChemLite - Nsc667720 (C22H24N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C(=S)N(C3=C2CCC3)C4C(C(C(C(O4)CO)O)O)O)C#N

InChI

InChI=1S/C22H24N2O6S/c1-29-12-7-5-11(6-8-12)17-13-3-2-4-15(13)24(22(31)14(17)9-23)21-20(28)19(27)18(26)16(10-25)30-21/h5-8,16,18-21,25-28H,2-4,10H2,1H3

InChIKey

ALSHYYMPYTWOHG-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

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]+	445.14278	207.6
[M+Na]+	467.12472	217.4
[M-H]-	443.12822	211.5
[M+NH4]+	462.16932	214.4
[M+K]+	483.09866	210.4
[M+H-H2O]+	427.13276	194.8
[M+HCOO]-	489.13370	211.3
[M+CH3COO]-	503.14935	213.5
[M+Na-2H]-	465.11017	202.5
[M]+	444.13495	203.5
[M]-	444.13605	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14278

207.6

[M+Na]+

467.12472

217.4

[M-H]-

443.12822

211.5

[M+NH4]+

462.16932

214.4

[M+K]+

483.09866

210.4

[M+H-H2O]+

427.13276

194.8

[M+HCOO]-

489.13370

211.3

[M+CH3COO]-

503.14935

213.5

[M+Na-2H]-

465.11017

202.5

[M]+

444.13495

203.5

[M]-

444.13605

203.5

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

Nsc667720

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe