PubChemLite - Territrem b (C29H34O9)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O

InChI

InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1

InChIKey

PBXNNDFKPQPJBB-VJLHXPKFSA-N

Compound name

(1S,2S,7R,10R)-1,7-dihydroxy-2,6,6,10-tetramethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

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]+	527.22758	216.2
[M+Na]+	549.20952	227.0
[M-H]-	525.21302	224.4
[M+NH4]+	544.25412	231.0
[M+K]+	565.18346	228.3
[M+H-H2O]+	509.21756	206.1
[M+HCOO]-	571.21850	223.0
[M+CH3COO]-	585.23415	246.2
[M+Na-2H]-	547.19497	223.4
[M]+	526.21975	225.2
[M]-	526.22085	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22758

216.2

[M+Na]+

549.20952

227.0

[M-H]-

525.21302

224.4

[M+NH4]+

544.25412

231.0

[M+K]+

565.18346

228.3

[M+H-H2O]+

509.21756

206.1

[M+HCOO]-

571.21850

223.0

[M+CH3COO]-

585.23415

246.2

[M+Na-2H]-

547.19497

223.4

[M]+

526.21975

225.2

[M]-

526.22085

225.2

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

Territrem b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe