PubChemLite - Territrem c (C28H32O9)

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)O)OC)O)(C(=O)C=CC3(C)C)C)O

InChI

InChI=1S/C28H32O9/c1-24(2)8-7-21(29)26(4)27(24,32)10-9-25(3)28(26,33)14-16-18(37-25)13-17(36-23(16)31)15-11-19(34-5)22(30)20(12-15)35-6/h7-8,11-13,30,32-33H,9-10,14H2,1-6H3/t25-,26+,27-,28-/m1/s1

InChIKey

FTTNXWIFPFEOQT-JUDWXZBOSA-N

Compound name

(1S,2S,7R,10R)-1,7-dihydroxy-14-(4-hydroxy-3,5-dimethoxyphenyl)-2,6,6,10-tetramethyl-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]+	513.21193	209.2
[M+Na]+	535.19387	221.2
[M+NH4]+	530.23847	220.7
[M+K]+	551.16781	208.2
[M-H]-	511.19737	213.9
[M+Na-2H]-	533.17932	216.4
[M]+	512.20410	213.1
[M]-	512.20520	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.21193

209.2

[M+Na]+

535.19387

221.2

[M+NH4]+

530.23847

220.7

[M+K]+

551.16781

208.2

[M-H]-

511.19737

213.9

[M+Na-2H]-

533.17932

216.4

[M]+

512.20410

213.1

[M]-

512.20520

213.1

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

Territrem c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe