PubChemLite - Chembl4862565 (C23H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@H]4CC[C@@H](C[C@]4(CC[C@H]3[C@@]15[C@H](O5)C[C@@H]2C6=COC(=O)C=C6)O)O

InChI

InChI=1S/C23H30O5/c1-21-8-6-15-16-4-3-14(24)11-22(16,26)9-7-17(15)23(21)19(28-23)10-18(21)13-2-5-20(25)27-12-13/h2,5,12,14-19,24,26H,3-4,6-11H2,1H3/t14-,15+,16+,17+,18+,19+,21+,22-,23+/m0/s1

InChIKey

DVMQYYDEAYYJOG-UBUFQIOTSA-N

Compound name

5-[(1R,2S,4R,6R,7R,10R,11R,14S,16S)-14,16-dihydroxy-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-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]+	387.21660	186.2
[M+Na]+	409.19854	194.0
[M-H]-	385.20204	194.4
[M+NH4]+	404.24314	199.8
[M+K]+	425.17248	192.3
[M+H-H2O]+	369.20658	179.8
[M+HCOO]-	431.20752	190.1
[M+CH3COO]-	445.22317	194.5
[M+Na-2H]-	407.18399	189.3
[M]+	386.20877	185.8
[M]-	386.20987	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

186.2

[M+Na]+

409.19854

194.0

[M-H]-

385.20204

194.4

[M+NH4]+

404.24314

199.8

[M+K]+

425.17248

192.3

[M+H-H2O]+

369.20658

179.8

[M+HCOO]-

431.20752

190.1

[M+CH3COO]-

445.22317

194.5

[M+Na-2H]-

407.18399

189.3

[M]+

386.20877

185.8

[M]-

386.20987

185.8

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

Chembl4862565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe