PubChemLite - Nsc676615 (C26H32N2O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32N2O10/c1-14(29)34-13-21-22(35-15(2)30)23(36-16(3)31)24(37-17(4)32)26(38-21)28-20-10-8-6-5-7-9-18(20)11-19(12-27)25(28)33/h11,21-24,26H,5-10,13H2,1-4H3

InChIKey

MWZNBBRIPGBTNR-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3-cyano-2-oxo-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]+	533.21298	193.6
[M+Na]+	555.19492	197.3
[M-H]-	531.19842	195.4
[M+NH4]+	550.23952	194.9
[M+K]+	571.16886	197.4
[M+H-H2O]+	515.20296	185.7
[M+HCOO]-	577.20390	196.1
[M+CH3COO]-	591.21955	253.0
[M+Na-2H]-	553.18037	187.9
[M]+	532.20515	192.9
[M]-	532.20625	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.21298

193.6

[M+Na]+

555.19492

197.3

[M-H]-

531.19842

195.4

[M+NH4]+

550.23952

194.9

[M+K]+

571.16886

197.4

[M+H-H2O]+

515.20296

185.7

[M+HCOO]-

577.20390

196.1

[M+CH3COO]-

591.21955

253.0

[M+Na-2H]-

553.18037

187.9

[M]+

532.20515

192.9

[M]-

532.20625

192.9

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

Nsc676615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe