PubChemLite - K-strophanthidin, phenylacetyl- (C31H38O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CC6=CC=CC=C6)C=O)O

InChI

InChI=1S/C31H38O7/c1-28-11-8-24-25(31(28,36)14-10-23(28)21-16-26(33)37-18-21)9-13-30(35)17-22(7-12-29(24,30)19-32)38-27(34)15-20-5-3-2-4-6-20/h2-6,16,19,22-25,35-36H,7-15,17-18H2,1H3/t22-,23+,24?,25?,28+,29-,30-,31-/m0/s1

InChIKey

BKVJSUAKPCZFQK-IXMWINEVSA-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] 2-phenylacetate

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]+	523.26908	225.1
[M+Na]+	545.25102	228.2
[M-H]-	521.25452	232.7
[M+NH4]+	540.29562	241.1
[M+K]+	561.22496	223.8
[M+H-H2O]+	505.25906	217.3
[M+HCOO]-	567.26000	228.7
[M+CH3COO]-	581.27565	230.1
[M+Na-2H]-	543.23647	221.9
[M]+	522.26125	220.6
[M]-	522.26235	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.26908

225.1

[M+Na]+

545.25102

228.2

[M-H]-

521.25452

232.7

[M+NH4]+

540.29562

241.1

[M+K]+

561.22496

223.8

[M+H-H2O]+

505.25906

217.3

[M+HCOO]-

567.26000

228.7

[M+CH3COO]-

581.27565

230.1

[M+Na-2H]-

543.23647

221.9

[M]+

522.26125

220.6

[M]-

522.26235

220.6

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

K-strophanthidin, phenylacetyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe