PubChemLite - Macrophorin d (C28H40O8)

Structural Information

Molecular Formula

SMILES

CC1(CCCC2(C1CCC(=C)C2CC34C(O3)C(C(=CC4=O)COC(=O)CC(C)(CC(=O)O)O)O)C)C

InChI

InChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31)

InChIKey

QWFKAUWCRFDRMZ-UHFFFAOYSA-N

Compound name

5-[[6-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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]+	505.27958	215.1
[M+Na]+	527.26152	222.6
[M+NH4]+	522.30612	222.9
[M+K]+	543.23546	216.3
[M-H]-	503.26502	222.4
[M+Na-2H]-	525.24697	218.6
[M]+	504.27175	219.5
[M]-	504.27285	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.27958

215.1

[M+Na]+

527.26152

222.6

[M+NH4]+

522.30612

222.9

[M+K]+

543.23546

216.3

[M-H]-

503.26502

222.4

[M+Na-2H]-

525.24697

218.6

[M]+

504.27175

219.5

[M]-

504.27285

219.5

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

Macrophorin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe