PubChemLite - Nsc676604 (C27H30N2O11S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S)C#N)C3=CC=CO3)C(=O)C

InChI

InChI=1S/C27H30N2O11S/c1-12-21(13(2)30)22(19-8-7-9-35-19)18(10-28)27(41)29(12)26-25(39-17(6)34)24(38-16(5)33)23(37-15(4)32)20(40-26)11-36-14(3)31/h7-9,20,22-26,41H,11H2,1-6H3

InChIKey

IQSPWOYLMXVNLL-UHFFFAOYSA-N

Compound name

[6-[3-acetyl-5-cyano-4-(furan-2-yl)-2-methyl-6-sulfanyl-4H-pyridin-1-yl]-3,4,5-triacetyloxyoxan-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]+	591.16432	230.8
[M+Na]+	613.14626	236.2
[M-H]-	589.14976	238.4
[M+NH4]+	608.19086	231.5
[M+K]+	629.12020	238.0
[M+H-H2O]+	573.15430	217.1
[M+HCOO]-	635.15524	234.9
[M+CH3COO]-	649.17089	263.6
[M+Na-2H]-	611.13171	221.2
[M]+	590.15649	236.7
[M]-	590.15759	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.16432

230.8

[M+Na]+

613.14626

236.2

[M-H]-

589.14976

238.4

[M+NH4]+

608.19086

231.5

[M+K]+

629.12020

238.0

[M+H-H2O]+

573.15430

217.1

[M+HCOO]-

635.15524

234.9

[M+CH3COO]-

649.17089

263.6

[M+Na-2H]-

611.13171

221.2

[M]+

590.15649

236.7

[M]-

590.15759

236.7

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

Nsc676604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe