CID 6433194

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-YQRUMEKGSA-N
Compound name
(3R,4S,6S,8S,10R,12R,14R,16S,17E,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
5
Annotation Hits

787
References

10614
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 255.8
[M+Na]+ 677.38712 252.8
[M-H]- 653.39062 250.4
[M+NH4]+ 672.43172 245.9
[M+K]+ 693.36106 252.1
[M+H-H2O]+ 637.39516 254.1
[M+HCOO]- 699.39610 251.2
[M+CH3COO]- 713.41175 246.3
[M+Na-2H]- 675.37257 277.3
[M]+ 654.39735 265.6
[M]- 654.39845 265.7
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.