CID 9828138

21-aminoepothilone b

Structural Information

Molecular Formula
C27H42N2O6S
SMILES
C[C@H]1CCC[C@@]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)CN)/C)C
InChI
InChI=1S/C27H42N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1
InChIKey
PFJFPBDHCFMQPN-RGJAOAFDSA-N
Compound name
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4203
Patents

522.27637 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.28365 213.9
[M+Na]+ 545.26559 221.6
[M+NH4]+ 540.31019 219.7
[M+K]+ 561.23953 216.8
[M-H]- 521.26909 224.7
[M+Na-2H]- 543.25104 217.6
[M]+ 522.27582 219.3
[M]- 522.27692 219.3
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