PubChemLite - 7beta-hydroxytaxusin (C28H40O9)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)C3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C

InChI

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

InChIKey

CNURLWAZNDLNMK-LTCCIHRASA-N

Compound name

[(5S,7S,8S,9R,10R,13S)-5,9,10-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-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.

7beta-hydroxytaxusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe