34209-81-9 (C23H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C

InChI

InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1

InChIKey

YRLVTBXOGJMZNC-QHKUYLHMSA-N

Compound name

[(1R,2S,4R,6S,7S,10S,11R,14S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] 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]+	373.237346	192.0
[M+Na]+	395.219288	199.1
[M-H]-	371.222794	197.8
[M+NH4]+	390.263893	209.0
[M+K]+	411.193228	196.6
[M+H-H2O]+	355.227330	186.8
[M+HCOO]-	417.228271	197.1
[M+CH3COO]-	431.243921	200.2
[M+Na-2H]-	393.204736	192.6
[M]+	372.22952142	193.7
[M]-	372.23061858	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.237346

192.0

[M+Na]+

395.219288

199.1

[M-H]-

371.222794

197.8

[M+NH4]+

390.263893

209.0

[M+K]+

411.193228

196.6

[M+H-H2O]+

355.227330

186.8

[M+HCOO]-

417.228271

197.1

[M+CH3COO]-

431.243921

200.2

[M+Na-2H]-

393.204736

192.6

[M]+

372.22952142

193.7

[M]-

372.23061858

193.7

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

34209-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe