PubChemLite - 2alpha, 7beta-dihydroxytaxusin (C28H40O10)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)C3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H40O10/c1-12-20(36-15(4)30)11-21(33)28(9)22(12)24(34)18-10-19(35-14(3)29)13(2)23(27(18,7)8)25(37-16(5)31)26(28)38-17(6)32/h18-22,24-26,33-34H,1,10-11H2,2-9H3/t18?,19-,20-,21-,22?,24+,25+,26-,28+/m0/s1

InChIKey

VWTJGLYGEBYALH-OIXKZJJISA-N

Compound name

[(2R,5S,7S,8S,9R,10R,13S)-5,9,10-triacetyloxy-2,7-dihydroxy-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]+	537.26943	218.7
[M+Na]+	559.25137	222.1
[M-H]-	535.25487	218.4
[M+NH4]+	554.29597	223.4
[M+K]+	575.22531	222.6
[M+H-H2O]+	519.25941	215.3
[M+HCOO]-	581.26035	219.0
[M+CH3COO]-	595.27600	252.4
[M+Na-2H]-	557.23682	210.6
[M]+	536.26160	220.1
[M]-	536.26270	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.26943

218.7

[M+Na]+

559.25137

222.1

[M-H]-

535.25487

218.4

[M+NH4]+

554.29597

223.4

[M+K]+

575.22531

222.6

[M+H-H2O]+

519.25941

215.3

[M+HCOO]-

581.26035

219.0

[M+CH3COO]-

595.27600

252.4

[M+Na-2H]-

557.23682

210.6

[M]+

536.26160

220.1

[M]-

536.26270

220.1

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

2alpha, 7beta-dihydroxytaxusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe