CID 154272

10-deacetylbaccatin iii

Structural Information

Molecular Formula
C29H36O10
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)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
InChIKey
YWLXLRUDGLRYDR-ZHPRIASZSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

82
References

7792
Patents

544.23083 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.23811 220.8
[M+Na]+ 567.22005 223.7
[M-H]- 543.22355 221.4
[M+NH4]+ 562.26465 223.2
[M+K]+ 583.19399 225.3
[M+H-H2O]+ 527.22809 214.4
[M+HCOO]- 589.22903 219.4
[M+CH3COO]- 603.24468 250.7
[M+Na-2H]- 565.20550 215.5
[M]+ 544.23028 224.8
[M]- 544.23138 224.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe