PubChemLite - 974-23-2 (C21H30O3)

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)O)C)C

InChI

InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1

InChIKey

UQVIXFCYKBWZPJ-XXHSLLPRSA-N

Compound name

1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-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]+	331.22676	181.8
[M+Na]+	353.20870	192.9
[M+NH4]+	348.25330	196.1
[M+K]+	369.18264	184.0
[M-H]-	329.21220	192.7
[M+Na-2H]-	351.19415	186.6
[M]+	330.21893	188.2
[M]-	330.22003	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.8

[M+Na]+

353.20870

192.9

[M+NH4]+

348.25330

196.1

[M+K]+

369.18264

184.0

[M-H]-

329.21220

192.7

[M+Na-2H]-

351.19415

186.6

[M]+

330.21893

188.2

[M]-

330.22003

188.2

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

974-23-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe