PubChemLite - 10-deacetyl-2-debenzoylbaccatin iii (C22H32O9)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)O)(CO4)OC(=O)C)O)C)O

InChI

InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1

InChIKey

LHXBWTCSJBQSGI-QOBCYHTASA-N

Compound name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] 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]+	441.21190	207.3
[M+Na]+	463.19384	211.2
[M-H]-	439.19734	206.5
[M+NH4]+	458.23844	211.6
[M+K]+	479.16778	212.3
[M+H-H2O]+	423.20188	202.6
[M+HCOO]-	485.20282	206.2
[M+CH3COO]-	499.21847	242.2
[M+Na-2H]-	461.17929	203.1
[M]+	440.20407	210.9
[M]-	440.20517	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21190

207.3

[M+Na]+

463.19384

211.2

[M-H]-

439.19734

206.5

[M+NH4]+

458.23844

211.6

[M+K]+

479.16778

212.3

[M+H-H2O]+

423.20188

202.6

[M+HCOO]-

485.20282

206.2

[M+CH3COO]-

499.21847

242.2

[M+Na-2H]-

461.17929

203.1

[M]+

440.20407

210.9

[M]-

440.20517

210.9

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

10-deacetyl-2-debenzoylbaccatin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe