PubChemLite - 37413-99-3 (C22H28O4)

Structural Information

Molecular Formula

SMILES

CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C35C(O5)C[C@@]2([C@]1(C(=O)C)O)C)C

InChI

InChI=1S/C22H28O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-19(14,3)22(16)18(26-22)11-20(17,4)21(12,25)13(2)23/h7-8,10,12,16-18,25H,5-6,9,11H2,1-4H3/t12?,16-,17-,18?,19-,20-,21-,22?/m0/s1

InChIKey

JGIRPEXTUMTWKF-CYDBDVOZSA-N

Compound name

(2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-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]+	357.20604	183.9
[M+Na]+	379.18798	193.7
[M-H]-	355.19148	190.4
[M+NH4]+	374.23258	202.8
[M+K]+	395.16192	191.2
[M+H-H2O]+	339.19602	179.5
[M+HCOO]-	401.19696	190.3
[M+CH3COO]-	415.21261	193.5
[M+Na-2H]-	377.17343	187.1
[M]+	356.19821	187.1
[M]-	356.19931	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.20604

183.9

[M+Na]+

379.18798

193.7

[M-H]-

355.19148

190.4

[M+NH4]+

374.23258

202.8

[M+K]+

395.16192

191.2

[M+H-H2O]+

339.19602

179.5

[M+HCOO]-

401.19696

190.3

[M+CH3COO]-

415.21261

193.5

[M+Na-2H]-

377.17343

187.1

[M]+

356.19821

187.1

[M]-

356.19931

187.1

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

37413-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe