CID 72425

Teleocidin b4

Structural Information

Molecular Formula
C28H41N3O2
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@@](CC[C@]4(C)C=C)(C)C(C)C)CO
InChI
InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28+/m0/s1
InChIKey
PEYTUVXFLCCGCC-YGHSORLUSA-N
Compound name
(6S,9S,14R,17R)-17-ethenyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-tetraen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

232
References

305
Patents

451.3199 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.32718 201.5
[M+Na]+ 474.30912 202.8
[M+NH4]+ 469.35372 202.4
[M+K]+ 490.28306 200.2
[M-H]- 450.31262 201.3
[M+Na-2H]- 472.29457 199.7
[M]+ 451.31935 201.7
[M]- 451.32045 201.7
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