PubChemLite - Nsc667556 (C30H32N2O11S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H32N2O11S/c1-14-24(15(2)33)25(20-8-10-21(38-7)11-9-20)22(12-31)30(44)32(14)29-28(42-19(6)37)27(41-18(5)36)26(40-17(4)35)23(43-29)13-39-16(3)34/h8-11,23,26-29H,13H2,1-7H3

InChIKey

BYWOBGAGUHONLO-UHFFFAOYSA-N

Compound name

[6-[3-acetyl-5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanylidenepyridin-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]+	629.17995	240.2
[M+Na]+	651.16189	245.4
[M-H]-	627.16539	246.8
[M+NH4]+	646.20649	238.7
[M+K]+	667.13583	246.0
[M+H-H2O]+	611.16993	224.3
[M+HCOO]-	673.17087	244.4
[M+CH3COO]-	687.18652	271.4
[M+Na-2H]-	649.14734	230.7
[M]+	628.17212	246.2
[M]-	628.17322	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.17995

240.2

[M+Na]+

651.16189

245.4

[M-H]-

627.16539

246.8

[M+NH4]+

646.20649

238.7

[M+K]+

667.13583

246.0

[M+H-H2O]+

611.16993

224.3

[M+HCOO]-

673.17087

244.4

[M+CH3COO]-

687.18652

271.4

[M+Na-2H]-

649.14734

230.7

[M]+

628.17212

246.2

[M]-

628.17322

246.2

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

Nsc667556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe