PubChemLite - Taxine b (C33H45NO8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C

InChI

InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3

InChIKey

XMZFIBDTPOUHMW-UHFFFAOYSA-N

Compound name

(10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-3-phenylpropanoate

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]+	584.32178	241.1
[M+Na]+	606.30372	242.3
[M+NH4]+	601.34832	242.2
[M+K]+	622.27766	236.8
[M-H]-	582.30722	240.4
[M+Na-2H]-	604.28917	237.3
[M]+	583.31395	241.0
[M]-	583.31505	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.32178

241.1

[M+Na]+

606.30372

242.3

[M+NH4]+

601.34832

242.2

[M+K]+

622.27766

236.8

[M-H]-

582.30722

240.4

[M+Na-2H]-

604.28917

237.3

[M]+

583.31395

241.0

[M]-

583.31505

241.0

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

Taxine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe