Smtp-0 (C23H31NO4)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(=CCC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CNC3=O)O)O)C)C)C

InChI

InChI=1S/C23H31NO4/c1-14(2)7-5-8-15(3)9-6-10-23(4)20(26)12-17-19(25)11-16-18(21(17)28-23)13-24-22(16)27/h7,9,11,20,25-26H,5-6,8,10,12-13H2,1-4H3,(H,24,27)/t20-,23-/m0/s1

InChIKey

XGUHYRYUXUVLOK-REWPJTCUSA-N

Compound name

(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one

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]+	386.23258	197.6
[M+Na]+	408.21452	202.8
[M-H]-	384.21802	197.2
[M+NH4]+	403.25912	210.8
[M+K]+	424.18846	197.1
[M+H-H2O]+	368.22256	191.9
[M+HCOO]-	430.22350	205.6
[M+CH3COO]-	444.23915	217.3
[M+Na-2H]-	406.19997	194.2
[M]+	385.22475	196.5
[M]-	385.22585	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.23258

197.6

[M+Na]+

408.21452

202.8

[M-H]-

384.21802

197.2

[M+NH4]+

403.25912

210.8

[M+K]+

424.18846

197.1

[M+H-H2O]+

368.22256

191.9

[M+HCOO]-

430.22350

205.6

[M+CH3COO]-

444.23915

217.3

[M+Na-2H]-

406.19997

194.2

[M]+

385.22475

196.5

[M]-

385.22585

196.5

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

Smtp-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe