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

literature stripe

Patent stripe

patents stripe