PubChemLite - Tremulacin (C27H28O11)

Structural Information

Molecular Formula

SMILES

C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O

InChI

InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1

InChIKey

RCKCYCDBDYUIGM-LFMHJWGUSA-N

Compound name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-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]+	529.17043	219.8
[M+Na]+	551.15237	228.5
[M+NH4]+	546.19697	222.7
[M+K]+	567.12631	224.7
[M-H]-	527.15587	223.3
[M+Na-2H]-	549.13782	223.9
[M]+	528.16260	221.6
[M]-	528.16370	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.17043

219.8

[M+Na]+

551.15237

228.5

[M+NH4]+

546.19697

222.7

[M+K]+

567.12631

224.7

[M-H]-

527.15587

223.3

[M+Na-2H]-

549.13782

223.9

[M]+

528.16260

221.6

[M]-

528.16370

221.6

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

Tremulacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe