1beta-hydroxytaxusin (C28H40O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40O9/c1-14-20-12-28(33)13-22(35-17(4)30)15(2)23(26(28,7)8)24(36-18(5)31)25(37-19(6)32)27(20,9)11-10-21(14)34-16(3)29/h20-22,24-25,33H,1,10-13H2,2-9H3/t20-,21+,22+,24-,25+,27-,28+/m1/s1

InChIKey

VCALWQZFPZDNEY-MIKNCLLVSA-N

Compound name

[(1S,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-1-hydroxy-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]+	521.274476	221.3
[M+Na]+	543.256418	224.8
[M-H]-	519.259924	221.5
[M+NH4]+	538.301023	227.3
[M+K]+	559.230358	225.1
[M+H-H2O]+	503.264460	217.8
[M+HCOO]-	565.265401	222.1
[M+CH3COO]-	579.281051	250.7
[M+Na-2H]-	541.241866	213.9
[M]+	520.26665142	222.7
[M]-	520.26774858	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.274476

221.3

[M+Na]+

543.256418

224.8

[M-H]-

519.259924

221.5

[M+NH4]+

538.301023

227.3

[M+K]+

559.230358

225.1

[M+H-H2O]+

503.264460

217.8

[M+HCOO]-

565.265401

222.1

[M+CH3COO]-

579.281051

250.7

[M+Na-2H]-

541.241866

213.9

[M]+

520.26665142

222.7

[M]-

520.26774858

222.7

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

1beta-hydroxytaxusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe