1922-48-1 (C22H32O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]12[C@]3(CC[C@H]4[C@H]([C@@H]3C[C@]1(O2)C)CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C22H32O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h5,15-18,24H,6-12H2,1-4H3/t15-,16+,17-,18-,19-,20-,21+,22-/m0/s1

InChIKey

LMVLICSGVDWDSM-ZBJWQKIUSA-N

Compound name

1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone

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]+	345.242416	185.1
[M+Na]+	367.224358	193.5
[M-H]-	343.227864	190.3
[M+NH4]+	362.268963	204.6
[M+K]+	383.198298	190.8
[M+H-H2O]+	327.232400	180.3
[M+HCOO]-	389.233341	189.5
[M+CH3COO]-	403.248991	193.8
[M+Na-2H]-	365.209806	187.6
[M]+	344.23459142	185.6
[M]-	344.23568858	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

185.1

[M+Na]+

367.224358

193.5

[M-H]-

343.227864

190.3

[M+NH4]+

362.268963

204.6

[M+K]+

383.198298

190.8

[M+H-H2O]+

327.232400

180.3

[M+HCOO]-

389.233341

189.5

[M+CH3COO]-

403.248991

193.8

[M+Na-2H]-

365.209806

187.6

[M]+

344.23459142

185.6

[M]-

344.23568858

185.6

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

1922-48-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe