CID 101282739

Filipin ii

Structural Information

Molecular Formula
C35H58O10
SMILES
CCCCCC[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
InChI
InChI=1S/C35H58O10/c1-4-5-6-13-16-31-34(43)23-30(40)21-28(38)19-26(36)18-27(37)20-29(39)22-33(42)24(2)15-12-10-8-7-9-11-14-17-32(41)25(3)45-35(31)44/h7-12,14-15,17,25-34,36-43H,4-6,13,16,18-23H2,1-3H3/b8-7+,11-9+,12-10+,17-14+,24-15+/t25-,26+,27-,28+,29-,30+,31-,32+,33+,34+/m1/s1
InChIKey
YMIXNQVKVPYZHL-YWSRBNGNSA-N
Compound name
(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-hexyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

772
References

16
Patents

638.403 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.41028 254.4
[M+Na]+ 661.39222 252.5
[M-H]- 637.39572 250.3
[M+NH4]+ 656.43682 246.0
[M+K]+ 677.36616 250.5
[M+H-H2O]+ 621.40026 252.4
[M+HCOO]- 683.40120 252.0
[M+CH3COO]- 697.41685 244.1
[M+Na-2H]- 659.37767 240.6
[M]+ 638.40245 243.6
[M]- 638.40355 243.6
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