52092-65-6 (C24H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@H]1C(=O)COC(=O)C)C)C

InChI

InChI=1S/C24H30O5/c1-13-9-18-17-6-5-15-10-16(26)7-8-23(15,4)24(17)20(29-24)11-22(18,3)21(13)19(27)12-28-14(2)25/h7-8,10,13,17-18,20-21H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,20+,21-,22+,23+,24-/m1/s1

InChIKey

JKRMOSPJNPCGSZ-QNAHPZDQSA-N

Compound name

[2-oxo-2-[(1S,2S,10S,11S,13R,14S,15S,17S)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]ethyl] 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]+	399.216596	195.0
[M+Na]+	421.198538	203.0
[M-H]-	397.202044	202.0
[M+NH4]+	416.243143	210.8
[M+K]+	437.172478	200.7
[M+H-H2O]+	381.206580	190.0
[M+HCOO]-	443.207521	201.8
[M+CH3COO]-	457.223171	226.9
[M+Na-2H]-	419.183986	195.6
[M]+	398.20877142	199.7
[M]-	398.20986858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.216596

195.0

[M+Na]+

421.198538

203.0

[M-H]-

397.202044

202.0

[M+NH4]+

416.243143

210.8

[M+K]+

437.172478

200.7

[M+H-H2O]+

381.206580

190.0

[M+HCOO]-

443.207521

201.8

[M+CH3COO]-

457.223171

226.9

[M+Na-2H]-

419.183986

195.6

[M]+

398.20877142

199.7

[M]-

398.20986858

199.7

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

52092-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe