PubChemLite - Taxanes (C38H44O12)

Structural Information

Molecular Formula

SMILES

CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O

InChI

InChI=1S/C38H44O12/c1-20-25(41)18-37(35(4,5)45)28(20)29(42)31(48-33(43)23-13-9-7-10-14-23)36(6)26(47-21(2)39)17-27-38(19-46-27,50-22(3)40)30(36)32(37)49-34(44)24-15-11-8-12-16-24/h7-16,25-27,29-32,41-42,45H,17-19H2,1-6H3

InChIKey

DBJLWWSPTOJTSZ-UHFFFAOYSA-N

Compound name

[11,16-diacetyloxy-2-benzoyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate

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]+	693.29054	262.2
[M+Na]+	715.27248	260.3
[M-H]-	691.27598	269.5
[M+NH4]+	710.31708	260.8
[M+K]+	731.24642	268.9
[M+H-H2O]+	675.28052	253.7
[M+HCOO]-	737.28146	261.3
[M+CH3COO]-	751.29711	270.3
[M+Na-2H]-	713.25793	258.4
[M]+	692.28271	272.7
[M]-	692.28381	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.29054

262.2

[M+Na]+

715.27248

260.3

[M-H]-

691.27598

269.5

[M+NH4]+

710.31708

260.8

[M+K]+

731.24642

268.9

[M+H-H2O]+

675.28052

253.7

[M+HCOO]-

737.28146

261.3

[M+CH3COO]-

751.29711

270.3

[M+Na-2H]-

713.25793

258.4

[M]+

692.28271

272.7

[M]-

692.28381

272.7

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

Taxanes

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe