PubChemLite - Physodine a (C31H44O10)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)OC)O

InChI

InChI=1S/C31H44O10/c1-17-24(34)26(38-3)25(35)27(40-17)41-19-6-11-29(16-32)21-7-10-28(2)20(18-4-5-23(33)39-15-18)9-13-31(28,37)22(21)8-12-30(29,36)14-19/h4-5,15-17,19-22,24-27,34-37H,6-14H2,1-3H3

InChIKey

IYIDZTVCBFMPEN-UHFFFAOYSA-N

Compound name

3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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]+	577.30074	231.9
[M+Na]+	599.28268	235.0
[M-H]-	575.28618	237.4
[M+NH4]+	594.32728	242.0
[M+K]+	615.25662	234.6
[M+H-H2O]+	559.29072	224.0
[M+HCOO]-	621.29166	228.5
[M+CH3COO]-	635.30731	235.4
[M+Na-2H]-	597.26813	230.7
[M]+	576.29291	229.2
[M]-	576.29401	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30074

231.9

[M+Na]+

599.28268

235.0

[M-H]-

575.28618

237.4

[M+NH4]+

594.32728

242.0

[M+K]+

615.25662

234.6

[M+H-H2O]+

559.29072

224.0

[M+HCOO]-

621.29166

228.5

[M+CH3COO]-

635.30731

235.4

[M+Na-2H]-

597.26813

230.7

[M]+

576.29291

229.2

[M]-

576.29401

229.2

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

Physodine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe