PubChemLite - (z)-neomanoalide 24,25-diacetate (C29H42O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/C[C@@H]2C(=CC(=O)O2)COC(=O)C)/COC(=O)C)/C

InChI

InChI=1S/C29H42O6/c1-20(12-14-26-21(2)10-8-16-29(26,5)6)9-7-11-24(18-33-22(3)30)13-15-27-25(17-28(32)35-27)19-34-23(4)31/h9,13,17,27H,7-8,10-12,14-16,18-19H2,1-6H3/b20-9+,24-13-/t27-/m1/s1

InChIKey

HUOUTXIIOOBRPE-VWPGDHEVSA-N

Compound name

[(2R)-2-[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate

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]+	487.30541	221.8
[M+Na]+	509.28735	223.5
[M-H]-	485.29085	227.1
[M+NH4]+	504.33195	231.7
[M+K]+	525.26129	221.2
[M+H-H2O]+	469.29539	215.4
[M+HCOO]-	531.29633	234.8
[M+CH3COO]-	545.31198	241.2
[M+Na-2H]-	507.27280	212.8
[M]+	486.29758	227.7
[M]-	486.29868	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.30541

221.8

[M+Na]+

509.28735

223.5

[M-H]-

485.29085

227.1

[M+NH4]+

504.33195

231.7

[M+K]+

525.26129

221.2

[M+H-H2O]+

469.29539

215.4

[M+HCOO]-

531.29633

234.8

[M+CH3COO]-

545.31198

241.2

[M+Na-2H]-

507.27280

212.8

[M]+

486.29758

227.7

[M]-

486.29868

227.7

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

(z)-neomanoalide 24,25-diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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