CID 139308490

Selvamicin

Structural Information

Molecular Formula
C47H76O18
SMILES
CCC1C(C(C(/C=C/C=C/C=C/C=C/C=C/C(C[C@H]2[C@@]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CCC(=O)O1)O)O)O)O)O)(C)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)OC)O)C
InChI
InChI=1S/C47H76O18/c1-8-35-27(3)43(64-39-23-34(51)44(59-7)29(5)60-39)26(2)17-15-13-11-9-10-12-14-16-18-31(62-45-42(56)41(55)40(54)28(4)61-45)22-37-46(6,57)36(52)25-47(58,65-37)24-30(48)21-33(50)32(49)19-20-38(53)63-35/h9-18,26-37,39-45,48-52,54-58H,8,19-25H2,1-7H3/b10-9+,13-11+,14-12+,17-15+,18-16+/t26?,27?,28-,29+,30+,31?,32-,33-,34-,35?,36+,37+,39+,40-,41+,42+,43?,44+,45+,46+,47-/m1/s1
InChIKey
OCINEXWUTLUUBF-VRHNVQFVSA-N
Compound name
(1R,3S,5R,6R,15E,17E,19E,21E,23E,27S,28S,29S)-11-ethyl-1,3,5,6,28,29-hexahydroxy-13-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-12,14,28-trimethyl-25-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-10,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

928.5032 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.51048 300.4
[M+Na]+ 951.49242 298.8
[M+NH4]+ 946.53702 299.5
[M+K]+ 967.46636 304.9
[M-H]- 927.49592 293.5
[M+Na-2H]- 949.47787 318.0
[M]+ 928.50265 298.4
[M]- 928.50375 298.4
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