Levistolide a (C24H28O4)

Structural Information

Molecular Formula

SMILES

CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1

InChI

InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1

InChIKey

UBBRXVRQZJSDAK-ZJHGLIIDSA-N

Compound name

(1S,2S,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione

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]+	381.206036	185.3
[M+Na]+	403.187978	189.9
[M-H]-	379.191484	188.5
[M+NH4]+	398.232583	205.6
[M+K]+	419.161918	184.8
[M+H-H2O]+	363.196020	179.5
[M+HCOO]-	425.196961	191.0
[M+CH3COO]-	439.212611	193.5
[M+Na-2H]-	401.173426	185.9
[M]+	380.19821142	188.2
[M]-	380.19930858	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.206036

185.3

[M+Na]+

403.187978

189.9

[M-H]-

379.191484

188.5

[M+NH4]+

398.232583

205.6

[M+K]+

419.161918

184.8

[M+H-H2O]+

363.196020

179.5

[M+HCOO]-

425.196961

191.0

[M+CH3COO]-

439.212611

193.5

[M+Na-2H]-

401.173426

185.9

[M]+

380.19821142

188.2

[M]-

380.19930858

188.2

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

Levistolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe