PubChemLite - Schisantherin-d (C29H28O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C([C@@]1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3

InChI

InChI=1S/C29H28O9/c1-15-10-17-11-19-23(36-13-34-19)25(32-3)21(17)22-18(12-20-24(26(22)33-4)37-14-35-20)27(29(15,2)31)38-28(30)16-8-6-5-7-9-16/h5-9,11-12,15,27,31H,10,13-14H2,1-4H3/t15-,27?,29-/m0/s1

InChIKey

PGEJVRVFUGSAJF-AZTSAZJSSA-N

Compound name

[(12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate

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]+	521.18062	216.5
[M+Na]+	543.16256	221.0
[M-H]-	519.16606	221.5
[M+NH4]+	538.20716	220.2
[M+K]+	559.13650	221.9
[M+H-H2O]+	503.17060	212.0
[M+HCOO]-	565.17154	219.4
[M+CH3COO]-	579.18719	217.8
[M+Na-2H]-	541.14801	210.8
[M]+	520.17279	219.7
[M]-	520.17389	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18062

216.5

[M+Na]+

543.16256

221.0

[M-H]-

519.16606

221.5

[M+NH4]+

538.20716

220.2

[M+K]+

559.13650

221.9

[M+H-H2O]+

503.17060

212.0

[M+HCOO]-

565.17154

219.4

[M+CH3COO]-

579.18719

217.8

[M+Na-2H]-

541.14801

210.8

[M]+

520.17279

219.7

[M]-

520.17389

219.7

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

Schisantherin-d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe