PubChemLite - Schembl19940181 (C27H35NO4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/[C@@H]1C2(C[C@@H]([C@H](CC2=O)NC3=CC=CC=C3)OC(=O)C)CC(=C)O1)/C)C

InChI

InChI=1S/C27H35NO4/c1-18(2)10-9-11-19(3)14-26-27(16-20(4)31-26)17-24(32-21(5)29)23(15-25(27)30)28-22-12-7-6-8-13-22/h6-8,10,12-14,23-24,26,28H,4,9,11,15-17H2,1-3,5H3/b19-14+/t23-,24-,26+,27?/m0/s1

InChIKey

GXQAXAKGQGGQJZ-JZBIRZBQSA-N

Compound name

[(1R,8S,9S)-8-anilino-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-methylidene-6-oxo-2-oxaspiro[4.5]decan-9-yl] 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]+	438.26390	210.5
[M+Na]+	460.24584	212.5
[M-H]-	436.24934	218.0
[M+NH4]+	455.29044	222.0
[M+K]+	476.21978	208.3
[M+H-H2O]+	420.25388	203.1
[M+HCOO]-	482.25482	224.1
[M+CH3COO]-	496.27047	233.5
[M+Na-2H]-	458.23129	204.0
[M]+	437.25607	207.8
[M]-	437.25717	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.26390

210.5

[M+Na]+

460.24584

212.5

[M-H]-

436.24934

218.0

[M+NH4]+

455.29044

222.0

[M+K]+

476.21978

208.3

[M+H-H2O]+

420.25388

203.1

[M+HCOO]-

482.25482

224.1

[M+CH3COO]-

496.27047

233.5

[M+Na-2H]-

458.23129

204.0

[M]+

437.25607

207.8

[M]-

437.25717

207.8

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

Schembl19940181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe