PubChemLite - L-760,262 (C22H34O5)

Structural Information

Molecular Formula

SMILES

CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C(/CC(C(=O)[C@@H](C(=O)O1)C)(C)CO)\OC)C)/C

InChI

InChI=1S/C22H34O5/c1-8-19-16(4)10-14(2)9-15(3)11-18(26-7)12-22(6,13-23)20(24)17(5)21(25)27-19/h10-11,15,17,19,23H,2,8-9,12-13H2,1,3-7H3/b16-10+,18-11-/t15-,17-,19-,22?/m0/s1

InChIKey

GXRBEVDJTYODDZ-HEIHVXKLSA-N

Compound name

(3S,7Z,9S,12E,14S)-14-ethyl-5-(hydroxymethyl)-7-methoxy-3,5,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-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]+	379.24791	185.5
[M+Na]+	401.22985	193.5
[M-H]-	377.23335	187.7
[M+NH4]+	396.27445	196.3
[M+K]+	417.20379	191.9
[M+H-H2O]+	361.23789	184.4
[M+HCOO]-	423.23883	200.0
[M+CH3COO]-	437.25448	215.8
[M+Na-2H]-	399.21530	181.9
[M]+	378.24008	185.6
[M]-	378.24118	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.24791

185.5

[M+Na]+

401.22985

193.5

[M-H]-

377.23335

187.7

[M+NH4]+

396.27445

196.3

[M+K]+

417.20379

191.9

[M+H-H2O]+

361.23789

184.4

[M+HCOO]-

423.23883

200.0

[M+CH3COO]-

437.25448

215.8

[M+Na-2H]-

399.21530

181.9

[M]+

378.24008

185.6

[M]-

378.24118

185.6

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

L-760,262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe