PubChemLite - Ochraceolide a (C30H44O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4[C@@H](C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C

InChI

InChI=1S/C30H44O3/c1-17-23-19(33-25(17)32)16-27(4)14-15-29(6)18(24(23)27)8-9-21-28(5)12-11-22(31)26(2,3)20(28)10-13-30(21,29)7/h18-21,23-24H,1,8-16H2,2-7H3/t18-,19-,20+,21-,23-,24+,27+,28+,29-,30-/m1/s1

InChIKey

YCZVTFNLKYNKPH-JLHSILEKSA-N

Compound name

(1R,2R,5R,10R,11R,14R,15S,16R,20R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-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]+	453.33632	209.1
[M+Na]+	475.31826	216.3
[M-H]-	451.32176	214.3
[M+NH4]+	470.36286	234.2
[M+K]+	491.29220	208.0
[M+H-H2O]+	435.32630	201.1
[M+HCOO]-	497.32724	209.4
[M+CH3COO]-	511.34289	215.7
[M+Na-2H]-	473.30371	204.6
[M]+	452.32849	202.7
[M]-	452.32959	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.33632

209.1

[M+Na]+

475.31826

216.3

[M-H]-

451.32176

214.3

[M+NH4]+

470.36286

234.2

[M+K]+

491.29220

208.0

[M+H-H2O]+

435.32630

201.1

[M+HCOO]-

497.32724

209.4

[M+CH3COO]-

511.34289

215.7

[M+Na-2H]-

473.30371

204.6

[M]+

452.32849

202.7

[M]-

452.32959

202.7

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

Ochraceolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe