981-34-0 (C22H28O5)

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@]1(C(=O)CO)O)C)C

InChI

InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,18-,19-,20-,21-,22+/m0/s1

InChIKey

GBDXNHBVYAMODG-DEGNENOVSA-N

Compound name

(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-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]+	373.200936	186.7
[M+Na]+	395.182878	196.1
[M-H]-	371.186384	191.9
[M+NH4]+	390.227483	204.4
[M+K]+	411.156818	193.4
[M+H-H2O]+	355.190920	183.1
[M+HCOO]-	417.191861	191.8
[M+CH3COO]-	431.207511	195.6
[M+Na-2H]-	393.168326	190.2
[M]+	372.19311142	190.0
[M]-	372.19420858	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.200936

186.7

[M+Na]+

395.182878

196.1

[M-H]-

371.186384

191.9

[M+NH4]+

390.227483

204.4

[M+K]+

411.156818

193.4

[M+H-H2O]+

355.190920

183.1

[M+HCOO]-

417.191861

191.8

[M+CH3COO]-

431.207511

195.6

[M+Na-2H]-

393.168326

190.2

[M]+

372.19311142

190.0

[M]-

372.19420858

190.0

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

981-34-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe