131918-64-4 (C25H32O6)

Structural Information

Molecular Formula

SMILES

CCCC1O[C@@H]2C=C3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C

InChI

InChI=1S/C25H32O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-11,16,18,20-22,26,28H,4-7,12-13H2,1-3H3/t16-,18-,20+,21?,22+,23-,24-,25+/m0/s1

InChIKey

PMZXYZGZQZYDLA-BQKXZEBKSA-N

Compound name

(1R,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,14,17-trien-16-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]+	429.227156	201.0
[M+Na]+	451.209098	208.0
[M-H]-	427.212604	205.6
[M+NH4]+	446.253703	220.3
[M+K]+	467.183038	204.3
[M+H-H2O]+	411.217140	196.8
[M+HCOO]-	473.218081	206.6
[M+CH3COO]-	487.233731	209.1
[M+Na-2H]-	449.194546	201.0
[M]+	428.21933142	202.2
[M]-	428.22042858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.227156

201.0

[M+Na]+

451.209098

208.0

[M-H]-

427.212604

205.6

[M+NH4]+

446.253703

220.3

[M+K]+

467.183038

204.3

[M+H-H2O]+

411.217140

196.8

[M+HCOO]-

473.218081

206.6

[M+CH3COO]-

487.233731

209.1

[M+Na-2H]-

449.194546

201.0

[M]+

428.21933142

202.2

[M]-

428.22042858

202.2

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

131918-64-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe