PubChemLite - Nsc676596 (C25H28N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C(=S)N(C3=C2C(=O)CC(C3)(C)C)C4C(C(C(C(O4)CO)O)O)O)C#N

InChI

InChI=1S/C25H28N2O6S/c1-12-4-6-13(7-5-12)18-14(10-26)24(34)27(15-8-25(2,3)9-16(29)19(15)18)23-22(32)21(31)20(30)17(11-28)33-23/h4-7,17,20-23,28,30-32H,8-9,11H2,1-3H3

InChIKey

LRPQGROTWAFGTD-UHFFFAOYSA-N

Compound name

7,7-dimethyl-4-(4-methylphenyl)-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]+	485.17408	218.8
[M+Na]+	507.15602	229.0
[M-H]-	483.15952	222.5
[M+NH4]+	502.20062	224.5
[M+K]+	523.12996	221.7
[M+H-H2O]+	467.16406	205.5
[M+HCOO]-	529.16500	219.5
[M+CH3COO]-	543.18065	241.7
[M+Na-2H]-	505.14147	214.3
[M]+	484.16625	214.2
[M]-	484.16735	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.17408

218.8

[M+Na]+

507.15602

229.0

[M-H]-

483.15952

222.5

[M+NH4]+

502.20062

224.5

[M+K]+

523.12996

221.7

[M+H-H2O]+

467.16406

205.5

[M+HCOO]-

529.16500

219.5

[M+CH3COO]-

543.18065

241.7

[M+Na-2H]-

505.14147

214.3

[M]+

484.16625

214.2

[M]-

484.16735

214.2

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

Nsc676596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe