PubChemLite - Periplocymarin (C30H46O8)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O

InChI

InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3

InChIKey

XRWQBDJPMXRDOQ-UHFFFAOYSA-N

Compound name

3-[5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	535.32658	224.8
[M+Na]+	557.30852	227.3
[M-H]-	533.31202	231.3
[M+NH4]+	552.35312	239.2
[M+K]+	573.28246	225.2
[M+H-H2O]+	517.31656	219.3
[M+HCOO]-	579.31750	222.5
[M+CH3COO]-	593.33315	229.2
[M+Na-2H]-	555.29397	220.3
[M]+	534.31875	219.9
[M]-	534.31985	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.32658

224.8

[M+Na]+

557.30852

227.3

[M-H]-

533.31202

231.3

[M+NH4]+

552.35312

239.2

[M+K]+

573.28246

225.2

[M+H-H2O]+

517.31656

219.3

[M+HCOO]-

579.31750

222.5

[M+CH3COO]-

593.33315

229.2

[M+Na-2H]-

555.29397

220.3

[M]+

534.31875

219.9

[M]-

534.31985

219.9

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

Periplocymarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe