PubChemLite - (+)-tephrorin b (C30H28O6)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@H](CO1)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)OC(=O)/C=C/C5=CC=CC=C5)C

InChI

InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1

InChIKey

QBEVDWJGVNNOGT-NTWNTOQNSA-N

Compound name

[(3S,4S)-4-[(2S)-7-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] (E)-3-phenylprop-2-enoate

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]+	485.19588	219.0
[M+Na]+	507.17782	224.4
[M-H]-	483.18132	232.1
[M+NH4]+	502.22242	226.9
[M+K]+	523.15176	221.3
[M+H-H2O]+	467.18586	209.2
[M+HCOO]-	529.18680	232.1
[M+CH3COO]-	543.20245	226.8
[M+Na-2H]-	505.16327	216.2
[M]+	484.18805	219.7
[M]-	484.18915	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.19588

219.0

[M+Na]+

507.17782

224.4

[M-H]-

483.18132

232.1

[M+NH4]+

502.22242

226.9

[M+K]+

523.15176

221.3

[M+H-H2O]+

467.18586

209.2

[M+HCOO]-

529.18680

232.1

[M+CH3COO]-

543.20245

226.8

[M+Na-2H]-

505.16327

216.2

[M]+

484.18805

219.7

[M]-

484.18915

219.7

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

(+)-tephrorin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe