PubChemLite - Nsc676594 (C24H25ClN2O6S)

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)Cl)C

InChI

InChI=1S/C24H25ClN2O6S/c1-24(2)7-14-18(15(29)8-24)17(11-3-5-12(25)6-4-11)13(9-26)23(34)27(14)22-21(32)20(31)19(30)16(10-28)33-22/h3-6,16,19-22,28,30-32H,7-8,10H2,1-2H3

InChIKey

ZYDDIXIWPBRANT-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-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]+	505.11946	218.6
[M+Na]+	527.10140	230.0
[M-H]-	503.10490	222.7
[M+NH4]+	522.14600	224.6
[M+K]+	543.07534	221.9
[M+H-H2O]+	487.10944	206.7
[M+HCOO]-	549.11038	216.0
[M+CH3COO]-	563.12603	223.8
[M+Na-2H]-	525.08685	214.6
[M]+	504.11163	216.0
[M]-	504.11273	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.11946

218.6

[M+Na]+

527.10140

230.0

[M-H]-

503.10490

222.7

[M+NH4]+

522.14600

224.6

[M+K]+

543.07534

221.9

[M+H-H2O]+

487.10944

206.7

[M+HCOO]-

549.11038

216.0

[M+CH3COO]-

563.12603

223.8

[M+Na-2H]-

525.08685

214.6

[M]+

504.11163

216.0

[M]-

504.11273

216.0

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

Nsc676594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe