PubChemLite - Nsc676614 (C24H28N2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCCC3)C=C(C2=S)C#N)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C24H28N2O9S/c1-12(27)31-11-19-20(32-13(2)28)21(33-14(3)29)22(34-15(4)30)23(35-19)26-18-8-6-5-7-16(18)9-17(10-25)24(26)36/h9,19-23H,5-8,11H2,1-4H3

InChIKey

WAAMLROLJKIBIZ-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3-cyano-2-sulfanylidene-5,6,7,8-tetrahydroquinolin-1-yl)oxan-2-yl]methyl acetate

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]+	521.15883	215.8
[M+Na]+	543.14077	221.3
[M-H]-	519.14427	220.1
[M+NH4]+	538.18537	219.6
[M+K]+	559.11471	219.9
[M+H-H2O]+	503.14881	201.6
[M+HCOO]-	565.14975	218.6
[M+CH3COO]-	579.16540	250.4
[M+Na-2H]-	541.12622	210.1
[M]+	520.15100	217.0
[M]-	520.15210	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15883

215.8

[M+Na]+

543.14077

221.3

[M-H]-

519.14427

220.1

[M+NH4]+

538.18537

219.6

[M+K]+

559.11471

219.9

[M+H-H2O]+

503.14881

201.6

[M+HCOO]-

565.14975

218.6

[M+CH3COO]-

579.16540

250.4

[M+Na-2H]-

541.12622

210.1

[M]+

520.15100

217.0

[M]-

520.15210

217.0

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

Nsc676614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe