PubChemLite - 2alpha-hydroxytaxusin (C28H40O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3/t19-,20-,21-,22-,24+,25+,26-,28+/m0/s1

InChIKey

SCJZVZRWMAAWIK-IMWBZJKQSA-N

Compound name

[(1R,2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-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]+	521.27448	217.6
[M+Na]+	543.25642	221.0
[M-H]-	519.25992	217.8
[M+NH4]+	538.30102	222.8
[M+K]+	559.23036	221.2
[M+H-H2O]+	503.26446	213.9
[M+HCOO]-	565.26540	218.5
[M+CH3COO]-	579.28105	251.5
[M+Na-2H]-	541.24187	209.7
[M]+	520.26665	218.9
[M]-	520.26775	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.27448

217.6

[M+Na]+

543.25642

221.0

[M-H]-

519.25992

217.8

[M+NH4]+

538.30102

222.8

[M+K]+

559.23036

221.2

[M+H-H2O]+

503.26446

213.9

[M+HCOO]-

565.26540

218.5

[M+CH3COO]-

579.28105

251.5

[M+Na-2H]-

541.24187

209.7

[M]+

520.26665

218.9

[M]-

520.26775

218.9

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

2alpha-hydroxytaxusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe