PubChemLite - Taxuyunnanin c (C28H40O8)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C

InChI

InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1

InChIKey

KFFHSFCOKCGBBW-VCPDXWRASA-N

Compound name

[(1S,2S,3S,5S,8S,10S,14S)-2,10,14-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.

Taxuyunnanin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe