PubChemLite - Taxusin (C28H40O8)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1

InChIKey

SKJSIVQEPKBFTJ-HUWILPJBSA-N

Compound name

[(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

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]+	505.27958	220.7
[M+Na]+	527.26152	222.1
[M+NH4]+	522.30612	221.9
[M+K]+	543.23546	218.2
[M-H]-	503.26502	219.5
[M+Na-2H]-	525.24697	217.2
[M]+	504.27175	220.5
[M]-	504.27285	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.27958

220.7

[M+Na]+

527.26152

222.1

[M+NH4]+

522.30612

221.9

[M+K]+

543.23546

218.2

[M-H]-

503.26502

219.5

[M+Na-2H]-

525.24697

217.2

[M]+

504.27175

220.5

[M]-

504.27285

220.5

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

Taxusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe