CID 91617878

Filimarisin

Structural Information

Molecular Formula
C35H58O11
SMILES
CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C\C=C\C=C\C=C\C=C\[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14-/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1
InChIKey
IMQSIXYSKPIGPD-IUIVKZSISA-N
Compound name
(3R,4S,6S,8S,10R,12R,14R,16S,17Z,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

788
References

10244
Patents

654.3979 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.40518 245.7
[M+Na]+ 677.38712 248.1
[M+NH4]+ 672.43172 242.4
[M+K]+ 693.36106 258.3
[M-H]- 653.39062 245.5
[M+Na-2H]- 675.37257 270.5
[M]+ 654.39735 244.5
[M]- 654.39845 244.5
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

No patent data available for this compound.