PubChemLite - Perulactone b (C28H40O7)

Structural Information

Molecular Formula

SMILES

CC1C(COC1=O)CC(C(C)(C2(CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)O)O)O

InChI

InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3

InChIKey

GRNQXNIWEPWACV-UHFFFAOYSA-N

Compound name

4-[3-(14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2,3-dihydroxybutyl]-3-methyloxolan-2-one

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]+	489.28468	216.7
[M+Na]+	511.26662	220.8
[M-H]-	487.27012	219.4
[M+NH4]+	506.31122	234.1
[M+K]+	527.24056	217.0
[M+H-H2O]+	471.27466	214.2
[M+HCOO]-	533.27560	216.6
[M+CH3COO]-	547.29125	232.5
[M+Na-2H]-	509.25207	216.2
[M]+	488.27685	213.2
[M]-	488.27795	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

216.7

[M+Na]+

511.26662

220.8

[M-H]-

487.27012

219.4

[M+NH4]+

506.31122

234.1

[M+K]+

527.24056

217.0

[M+H-H2O]+

471.27466

214.2

[M+HCOO]-

533.27560

216.6

[M+CH3COO]-

547.29125

232.5

[M+Na-2H]-

509.25207

216.2

[M]+

488.27685

213.2

[M]-

488.27795

213.2

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

Perulactone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe