PubChemLite - Sartorypyrone a (C28H40O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC/C=C(\C)/CC[C@@H]2C(=C)CC[C@@H](C2(C)C)OC(=O)C)O

InChI

InChI=1S/C28H40O5/c1-18(11-14-23-25(30)17-21(4)32-27(23)31)9-8-10-19(2)12-15-24-20(3)13-16-26(28(24,6)7)33-22(5)29/h10-11,17,24,26,30H,3,8-9,12-16H2,1-2,4-7H3/b18-11+,19-10+/t24-,26+/m1/s1

InChIKey

VDURTFXVMLMCFA-GISJPLNESA-N

Compound name

[(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyl-4-methylidenecyclohexyl] 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]+	457.29485	211.1
[M+Na]+	479.27679	215.2
[M-H]-	455.28029	215.8
[M+NH4]+	474.32139	220.4
[M+K]+	495.25073	211.4
[M+H-H2O]+	439.28483	204.2
[M+HCOO]-	501.28577	222.9
[M+CH3COO]-	515.30142	237.0
[M+Na-2H]-	477.26224	203.9
[M]+	456.28702	214.2
[M]-	456.28812	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.29485

211.1

[M+Na]+

479.27679

215.2

[M-H]-

455.28029

215.8

[M+NH4]+

474.32139

220.4

[M+K]+

495.25073

211.4

[M+H-H2O]+

439.28483

204.2

[M+HCOO]-

501.28577

222.9

[M+CH3COO]-

515.30142

237.0

[M+Na-2H]-

477.26224

203.9

[M]+

456.28702

214.2

[M]-

456.28812

214.2

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

Sartorypyrone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe