CID 448799

Epothilone a

Structural Information

Molecular Formula
C26H39NO6S
SMILES
C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C
InChI
InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
InChIKey
HESCAJZNRMSMJG-KKQRBIROSA-N
Compound name
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

932
References

36908
Patents

493.24982 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.25710 204.1
[M+Na]+ 516.23904 210.6
[M-H]- 492.24254 208.6
[M+NH4]+ 511.28364 205.3
[M+K]+ 532.21298 209.4
[M+H-H2O]+ 476.24708 205.4
[M+HCOO]- 538.24802 206.2
[M+CH3COO]- 552.26367 231.8
[M+Na-2H]- 514.22449 196.9
[M]+ 493.24927 206.2
[M]- 493.25037 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.