PubChemLite - Nsc676595 (C25H28N2O7S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(=O)C1)C(=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N)C4=CC=C(C=C4)OC)C

InChI

InChI=1S/C25H28N2O7S/c1-25(2)8-15-19(16(29)9-25)18(12-4-6-13(33-3)7-5-12)14(10-26)24(35)27(15)23-22(32)21(31)20(30)17(11-28)34-23/h4-7,17,20-23,28,30-32H,8-9,11H2,1-3H3

InChIKey

VRHDUSRUIQLXLE-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,8-dihydroquinoline-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]+	501.16898	220.6
[M+Na]+	523.15092	230.3
[M-H]-	499.15442	224.2
[M+NH4]+	518.19552	225.5
[M+K]+	539.12486	223.9
[M+H-H2O]+	483.15896	207.1
[M+HCOO]-	545.15990	221.4
[M+CH3COO]-	559.17555	243.9
[M+Na-2H]-	521.13637	216.6
[M]+	500.16115	217.3
[M]-	500.16225	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16898

220.6

[M+Na]+

523.15092

230.3

[M-H]-

499.15442

224.2

[M+NH4]+

518.19552

225.5

[M+K]+

539.12486

223.9

[M+H-H2O]+

483.15896

207.1

[M+HCOO]-

545.15990

221.4

[M+CH3COO]-

559.17555

243.9

[M+Na-2H]-

521.13637

216.6

[M]+

500.16115

217.3

[M]-

500.16225

217.3

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

Nsc676595

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe