PubChemLite - Perulactone (C30H46O7)

Structural Information

Molecular Formula

SMILES

CC1C(COC1=O)CC(C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)O)O

InChI

InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3

InChIKey

ODRFODNLKCBNIK-UHFFFAOYSA-N

Compound name

[17-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-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]+	519.33162	226.1
[M+Na]+	541.31356	226.5
[M-H]-	517.31706	229.0
[M+NH4]+	536.35816	238.9
[M+K]+	557.28750	223.8
[M+H-H2O]+	501.32160	223.3
[M+HCOO]-	563.32254	224.2
[M+CH3COO]-	577.33819	242.9
[M+Na-2H]-	539.29901	219.6
[M]+	518.32379	221.6
[M]-	518.32489	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.33162

226.1

[M+Na]+

541.31356

226.5

[M-H]-

517.31706

229.0

[M+NH4]+

536.35816

238.9

[M+K]+

557.28750

223.8

[M+H-H2O]+

501.32160

223.3

[M+HCOO]-

563.32254

224.2

[M+CH3COO]-

577.33819

242.9

[M+Na-2H]-

539.29901

219.6

[M]+

518.32379

221.6

[M]-

518.32489

221.6

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

Perulactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe