PubChemLite - Taxin b (C28H38O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38O10/c1-13-21(35-14(2)29)10-19-22(36-15(3)30)9-18-12-28(8,23(11-20(18)33)37-16(4)31)26(34)25(38-17(5)32)24(13)27(19,6)7/h9,19-23,25,33H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,25+,28-/m0/s1

InChIKey

MLYDZECFCXRQOK-IANSKHESSA-N

Compound name

[(1E,3S,4R,6S,9R,11S,12S,14S)-3,9,12-triacetyloxy-14-hydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] 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]+	535.25378	215.9
[M+Na]+	557.23572	220.6
[M-H]-	533.23922	213.1
[M+NH4]+	552.28032	225.6
[M+K]+	573.20966	222.3
[M+H-H2O]+	517.24376	215.6
[M+HCOO]-	579.24470	220.2
[M+CH3COO]-	593.26035	248.9
[M+Na-2H]-	555.22117	212.1
[M]+	534.24595	221.7
[M]-	534.24705	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.25378

215.9

[M+Na]+

557.23572

220.6

[M-H]-

533.23922

213.1

[M+NH4]+

552.28032

225.6

[M+K]+

573.20966

222.3

[M+H-H2O]+

517.24376

215.6

[M+HCOO]-

579.24470

220.2

[M+CH3COO]-

593.26035

248.9

[M+Na-2H]-

555.22117

212.1

[M]+

534.24595

221.7

[M]-

534.24705

221.7

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

Taxin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe