PubChemLite - I-valeryl-k-strophanthidin (C28H40O7)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O

InChI

InChI=1S/C28H40O7/c1-17(2)12-24(31)35-19-4-9-26(16-29)21-5-8-25(3)20(18-13-23(30)34-15-18)7-11-28(25,33)22(21)6-10-27(26,32)14-19/h13,16-17,19-22,32-33H,4-12,14-15H2,1-3H3/t19-,20+,21?,22?,25+,26-,27-,28-/m0/s1

InChIKey

WPPFRCIRFVQANO-PNQBCYOKSA-N

Compound name

[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate

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	217.0
[M+Na]+	511.26662	219.8
[M-H]-	487.27012	221.3
[M+NH4]+	506.31122	235.0
[M+K]+	527.24056	216.3
[M+H-H2O]+	471.27466	212.6
[M+HCOO]-	533.27560	219.1
[M+CH3COO]-	547.29125	234.5
[M+Na-2H]-	509.25207	213.4
[M]+	488.27685	213.5
[M]-	488.27795	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

217.0

[M+Na]+

511.26662

219.8

[M-H]-

487.27012

221.3

[M+NH4]+

506.31122

235.0

[M+K]+

527.24056

216.3

[M+H-H2O]+

471.27466

212.6

[M+HCOO]-

533.27560

219.1

[M+CH3COO]-

547.29125

234.5

[M+Na-2H]-

509.25207

213.4

[M]+

488.27685

213.5

[M]-

488.27795

213.5

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

I-valeryl-k-strophanthidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe