PubChemLite - (8e,12e,14e)-7-acetoxy-3,6,16,21-tetrahydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide (C30H48O9)

Structural Information

Molecular Formula

SMILES

CCC(C(C)C1C(O1)CC(C)(/C=C/C=C(\C)/C2C(/C=C/C(C(CCC(CC(=O)O2)O)(C)O)OC(=O)C)C)O)O

InChI

InChI=1S/C30H48O9/c1-8-23(33)20(4)28-24(38-28)17-29(6,35)14-9-10-18(2)27-19(3)11-12-25(37-21(5)31)30(7,36)15-13-22(32)16-26(34)39-27/h9-12,14,19-20,22-25,27-28,32-33,35-36H,8,13,15-17H2,1-7H3/b12-11+,14-9+,18-10+

InChIKey

SDUSVHUQNWGNCQ-RRJBRJTHSA-N

Compound name

[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-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]+	553.33711	216.3
[M+Na]+	575.31905	217.9
[M-H]-	551.32255	216.6
[M+NH4]+	570.36365	211.8
[M+K]+	591.29299	218.5
[M+H-H2O]+	535.32709	216.8
[M+HCOO]-	597.32803	218.2
[M+CH3COO]-	611.34368	243.2
[M+Na-2H]-	573.30450	209.4
[M]+	552.32928	219.3
[M]-	552.33038	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.33711

216.3

[M+Na]+

575.31905

217.9

[M-H]-

551.32255

216.6

[M+NH4]+

570.36365

211.8

[M+K]+

591.29299

218.5

[M+H-H2O]+

535.32709

216.8

[M+HCOO]-

597.32803

218.2

[M+CH3COO]-

611.34368

243.2

[M+Na-2H]-

573.30450

209.4

[M]+

552.32928

219.3

[M]-

552.33038

219.3

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

(8e,12e,14e)-7-acetoxy-3,6,16,21-tetrahydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-trien-11-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe