PubChemLite - Nsc676613 (C26H32N2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCCCCC3)C=C(C2=S)C#N)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C26H32N2O9S/c1-14(29)33-13-21-22(34-15(2)30)23(35-16(3)31)24(36-17(4)32)25(37-21)28-20-10-8-6-5-7-9-18(20)11-19(12-27)26(28)38/h11,21-25H,5-10,13H2,1-4H3

InChIKey

XWZKHPDPRLNVIU-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3-cyano-2-sulfanylidene-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-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]+	549.19014	196.5
[M+Na]+	571.17208	200.1
[M-H]-	547.17558	198.4
[M+NH4]+	566.21668	197.9
[M+K]+	587.14602	199.8
[M+H-H2O]+	531.18012	189.0
[M+HCOO]-	593.18106	197.1
[M+CH3COO]-	607.19671	253.3
[M+Na-2H]-	569.15753	190.5
[M]+	548.18231	196.3
[M]-	548.18341	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.19014

196.5

[M+Na]+

571.17208

200.1

[M-H]-

547.17558

198.4

[M+NH4]+

566.21668

197.9

[M+K]+

587.14602

199.8

[M+H-H2O]+

531.18012

189.0

[M+HCOO]-

593.18106

197.1

[M+CH3COO]-

607.19671

253.3

[M+Na-2H]-

569.15753

190.5

[M]+

548.18231

196.3

[M]-

548.18341

196.3

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

Nsc676613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe