Chembl7652 (C23H26O7)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C5([C@H](CO4)C)OCOCO5

InChI

InChI=1S/C23H26O7/c1-5-6-14-9-16(24)29-21-17(14)19-15(7-8-22(3,4)30-19)20-18(21)23(13(2)10-26-20)27-11-25-12-28-23/h7-9,13H,5-6,10-12H2,1-4H3/t13-/m0/s1

InChIKey

HFVCNIYXWWFQML-ZDUSSCGKSA-N

Compound name

(17'S)-10',10',17'-trimethyl-6'-propylspiro[1,3,5-trioxane-2,18'-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene]-4'-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]+	415.175126	199.5
[M+Na]+	437.157068	208.9
[M-H]-	413.160574	211.2
[M+NH4]+	432.201673	209.1
[M+K]+	453.131008	212.8
[M+H-H2O]+	397.165110	189.5
[M+HCOO]-	459.166051	206.1
[M+CH3COO]-	473.181701	209.2
[M+Na-2H]-	435.142516	206.7
[M]+	414.16730142	205.7
[M]-	414.16839858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.175126

199.5

[M+Na]+

437.157068

208.9

[M-H]-

413.160574

211.2

[M+NH4]+

432.201673

209.1

[M+K]+

453.131008

212.8

[M+H-H2O]+

397.165110

189.5

[M+HCOO]-

459.166051

206.1

[M+CH3COO]-

473.181701

209.2

[M+Na-2H]-

435.142516

206.7

[M]+

414.16730142

205.7

[M]-

414.16839858

205.7

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

Chembl7652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe