CID 54686926

Dactylfungin b

Structural Information

Molecular Formula
C41H64O9
SMILES
CCC(C)/C=C(\C)/C=C/C=C(\C)/CC(C)CC(C)CC(CO)/C=C(\C)/C=C/C(C(C)(C)C1=CC(=C(C(=O)O1)[C@H]2[C@@H]([C@H](C[C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3/b12-11+,15-14+,26-16+,27-13+,28-19+/t25?,29?,30?,31?,32-,34-,35?,38+,39-/m0/s1
InChIKey
RFFNWAQLYUMOFF-CKGFFVAASA-N
Compound name
3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,14E,16E,18E)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

700.455 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.46228 256.0
[M+Na]+ 723.44422 257.1
[M+NH4]+ 718.48882 255.5
[M+K]+ 739.41816 255.3
[M-H]- 699.44772 255.5
[M+Na-2H]- 721.42967 258.1
[M]+ 700.45445 255.6
[M]- 700.45555 255.6
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