38680-83-0 (C23H28O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@H]3[C@@]4([C@H]2CCC5=CC(=O)C=C[C@@]54C)O3)C)O

InChI

InChI=1S/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20-,21-,22-,23+/m0/s1

InChIKey

DBNHODAAFAHQNY-WWUWEVONSA-N

Compound name

[2-[(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] 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]+	401.195876	194.0
[M+Na]+	423.177818	202.1
[M-H]-	399.181324	199.8
[M+NH4]+	418.222423	210.6
[M+K]+	439.151758	200.7
[M+H-H2O]+	383.185860	190.0
[M+HCOO]-	445.186801	199.4
[M+CH3COO]-	459.202451	222.8
[M+Na-2H]-	421.163266	197.0
[M]+	400.18805142	198.8
[M]-	400.18914858	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.195876

194.0

[M+Na]+

423.177818

202.1

[M-H]-

399.181324

199.8

[M+NH4]+

418.222423

210.6

[M+K]+

439.151758

200.7

[M+H-H2O]+

383.185860

190.0

[M+HCOO]-

445.186801

199.4

[M+CH3COO]-

459.202451

222.8

[M+Na-2H]-

421.163266

197.0

[M]+

400.18805142

198.8

[M]-

400.18914858

198.8

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

38680-83-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe