PubChemLite - Tigloylgomisin p (C28H34O9)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC

InChI

InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m0/s1

InChIKey

BKGUPIVDQHHVMV-TWJXSMCESA-N

Compound name

[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-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]+	515.22758	216.7
[M+Na]+	537.20952	219.4
[M+NH4]+	532.25412	217.8
[M+K]+	553.18346	216.6
[M-H]-	513.21302	217.0
[M+Na-2H]-	535.19497	213.7
[M]+	514.21975	217.1
[M]-	514.22085	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.22758

216.7

[M+Na]+

537.20952

219.4

[M+NH4]+

532.25412

217.8

[M+K]+

553.18346

216.6

[M-H]-

513.21302

217.0

[M+Na-2H]-

535.19497

213.7

[M]+

514.21975

217.1

[M]-

514.22085

217.1

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

Tigloylgomisin p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe