PubChemLite - [15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate (C30H38O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2=CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)OC(=O)C)C

InChI

InChI=1S/C30H38O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,23-25,33,35H,9-11,13H2,1-6H3

InChIKey

PLPXOWZTDPJPHC-UHFFFAOYSA-N

Compound name

[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] 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]+	527.26393	215.7
[M+Na]+	549.24587	223.2
[M-H]-	525.24937	223.4
[M+NH4]+	544.29047	225.8
[M+K]+	565.21981	223.7
[M+H-H2O]+	509.25391	211.9
[M+HCOO]-	571.25485	214.6
[M+CH3COO]-	585.27050	248.9
[M+Na-2H]-	547.23132	214.8
[M]+	526.25610	221.9
[M]-	526.25720	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.26393

215.7

[M+Na]+

549.24587

223.2

[M-H]-

525.24937

223.4

[M+NH4]+

544.29047

225.8

[M+K]+

565.21981

223.7

[M+H-H2O]+

509.25391

211.9

[M+HCOO]-

571.25485

214.6

[M+CH3COO]-

585.27050

248.9

[M+Na-2H]-

547.23132

214.8

[M]+

526.25610

221.9

[M]-

526.25720

221.9

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

[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe