PubChemLite - Nsc682346 (C28H40O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)CO

InChI

InChI=1S/C28H40O7/c1-15-11-22(35-25(33)17(15)13-29)18(14-30)20-7-6-19-16-12-24(32)28(34)9-4-5-23(31)27(28,3)21(16)8-10-26(19,20)2/h4-5,16,18-22,24,29-30,32,34H,6-14H2,1-3H3

InChIKey

UCOUIXCKSZUAKU-UHFFFAOYSA-N

Compound name

2-[1-(5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-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	217.3
[M+Na]+	511.26662	220.7
[M-H]-	487.27012	219.5
[M+NH4]+	506.31122	231.1
[M+K]+	527.24056	216.7
[M+H-H2O]+	471.27466	211.7
[M+HCOO]-	533.27560	216.2
[M+CH3COO]-	547.29125	236.0
[M+Na-2H]-	509.25207	213.6
[M]+	488.27685	211.8
[M]-	488.27795	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

217.3

[M+Na]+

511.26662

220.7

[M-H]-

487.27012

219.5

[M+NH4]+

506.31122

231.1

[M+K]+

527.24056

216.7

[M+H-H2O]+

471.27466

211.7

[M+HCOO]-

533.27560

216.2

[M+CH3COO]-

547.29125

236.0

[M+Na-2H]-

509.25207

213.6

[M]+

488.27685

211.8

[M]-

488.27795

211.8

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

Nsc682346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe